methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfanylbutanoate;methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate

C39H48N4O8S2 — CID 161295133

IUPACmethyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfanylbutanoate;methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)N(C(=O)OC(C)(C)C)C(=O)c1ccc(N)c2ccccc12.COC(=O)[C@H](CCSC)NC(=O)c1ccc(N)c2ccccc12
InChIInChI=1S/C22H28N2O5S.C17H20N2O3S/c1-22(2,3)29-21(27)24(18(12-13-30-5)20(26)28-4)19(25)16-10-11-17(23)15-9-7-6-8-14(15)16;1-22-17(21)15(9-10-23-2)19-16(20)13-7-8-14(18)12-6-4-3-5-11(12)13/h6-11,18H,12-13,23H2,1-5H3;3-8,15H,9-10,18H2,1-2H3,(H,19,20)/t18-;15-/m00/s1
InChIKeyVGWJLHKNAPKGSJ-OSTUKCPISA-N
MW764.97 g/mol
LogP6.54
Rot. Bonds12

About methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfanylbutanoate;methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfanylbutanoate;methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate (PubChem CID 161295133) has the molecular formula C39H48N4O8S2 and a molecular weight of 764.97 g/mol. Its IUPAC name is methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfanylbutanoate;methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfanylbutanoate;methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate
PubChem CID161295133
Molecular FormulaC39H48N4O8S2
Molecular Weight764.97 g/mol
Exact Mass764.29
IUPAC Namemethyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfanylbutanoate;methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)N(C(=O)OC(C)(C)C)C(=O)c1ccc(N)c2ccccc12.COC(=O)[C@H](CCSC)NC(=O)c1ccc(N)c2ccccc12
InChIInChI=1S/C22H28N2O5S.C17H20N2O3S/c1-22(2,3)29-21(27)24(18(12-13-30-5)20(26)28-4)19(25)16-10-11-17(23)15-9-7-6-8-14(15)16;1-22-17(21)15(9-10-23-2)19-16(20)13-7-8-14(18)12-6-4-3-5-11(12)13/h6-11,18H,12-13,23H2,1-5H3;3-8,15H,9-10,18H2,1-2H3,(H,19,20)/t18-;15-/m00/s1
InChIKeyVGWJLHKNAPKGSJ-OSTUKCPISA-N
XLogP6.54
TPSA180.35 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.97
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfanylbutanoate;methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

methyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carbonyl]amino]-4-methylsulfanylbutanoate
CID 18666765
methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methoxypropanoate
CID 59948439
methyl (2R)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methoxypropanoate
CID 90972320
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate
CID 101154682
methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfonylbutanoate
CID 59948443
methyl (2S)-2-[(5-aminonaphthalene-1-carbothioyl)amino]-4-methylsulfanylbutanoate
CID 10665426
methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-phenylpropanoate
CID 59949188
methyl (2S)-2-[[2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 10864915
methyl 2-benzamido-3-(N-phenylanilino)propanoate;methyl 2-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-phenylanilino)propanoate
CID 157153811
2-[(2-amino-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 82546323
methyl (2S)-2-[[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate
CID 15536820
tert-butyl 4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]methyl]piperazine-1-carboxylate
CID 20648544

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfanylbutanoate;methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfanylbutanoate;methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate (CID 161295133) is methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfanylbutanoate;methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfanylbutanoate;methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfanylbutanoate;methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)N(C(=O)OC(C)(C)C)C(=O)c1ccc(N)c2ccccc12.COC(=O)[C@H](CCSC)NC(=O)c1ccc(N)c2ccccc12.
What is the InChIKey of methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfanylbutanoate;methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is VGWJLHKNAPKGSJ-OSTUKCPISA-N. The full InChI is InChI=1S/C22H28N2O5S.C17H20N2O3S/c1-22(2,3)29-21(27)24(18(12-13-30-5)20(26)28-4)19(25)16-10-11-17(23)15-9-7-6-8-14(15)16;1-22-17(21)15(9-10-23-2)19-16(20)13-7-8-14(18)12-6-4-3-5-11(12)13/h6-11,18H,12-13,23H2,1-5H3;3-8,15H,9-10,18H2,1-2H3,(H,19,20)/t18-;15-/m00/s1.
What are the key properties of methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfanylbutanoate;methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfanylbutanoate;methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 764.97 g/mol, XLogP of 6.54, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfanylbutanoate;methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 161295133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).