methyl 3-benzylsulfanyl-2-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]carbamoylamino]propanoate

C25H39N3O7S — CID 71270643

IUPACmethyl 3-benzylsulfanyl-2-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]carbamoylamino]propanoate
SMILESCOC(=O)C(CSCc1ccccc1)NC(=O)NN(CCC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C25H39N3O7S/c1-24(2,3)34-20(29)13-14-28(15-21(30)35-25(4,5)6)27-23(32)26-19(22(31)33-7)17-36-16-18-11-9-8-10-12-18/h8-12,19H,13-17H2,1-7H3,(H2,26,27,32)
InChIKeyMIQQYUDQJZXTEO-UHFFFAOYSA-N
MW525.67 g/mol
LogP3.05
Rot. Bonds12

About methyl 3-benzylsulfanyl-2-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]carbamoylamino]propanoate

methyl 3-benzylsulfanyl-2-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]carbamoylamino]propanoate (PubChem CID 71270643) has the molecular formula C25H39N3O7S and a molecular weight of 525.67 g/mol. Its IUPAC name is methyl 3-benzylsulfanyl-2-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]carbamoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-benzylsulfanyl-2-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]carbamoylamino]propanoate
PubChem CID71270643
Molecular FormulaC25H39N3O7S
Molecular Weight525.67 g/mol
Exact Mass525.25
IUPAC Namemethyl 3-benzylsulfanyl-2-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]carbamoylamino]propanoate
SMILESCOC(=O)C(CSCc1ccccc1)NC(=O)NN(CCC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C25H39N3O7S/c1-24(2,3)34-20(29)13-14-28(15-21(30)35-25(4,5)6)27-23(32)26-19(22(31)33-7)17-36-16-18-11-9-8-10-12-18/h8-12,19H,13-17H2,1-7H3,(H2,26,27,32)
InChIKeyMIQQYUDQJZXTEO-UHFFFAOYSA-N
XLogP3.05
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.67
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-benzylsulfanyl-2-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]carbamoylamino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-benzylsulfanyl-2-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]carbamoylamino]propanoate
CID 71275636
methyl (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 165340710
tert-butyl (2R)-2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]-3-benzylsulfanylpropanoate
CID 100928344
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]carbamic acid
CID 123841015
3-iodoprop-2-ynyl (2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22848092
methyl (2R)-3-[(3-bromophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68818108
methyl (2R)-3-benzylsulfanyl-2-[(3,5-dihydroxybenzoyl)amino]propanoate
CID 155565177
(2R)-3-benzylsulfanyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 141077071
8-O-tert-butyl 1-O-methyl (2S)-2-(phenylmethoxycarbonylamino)octanedioate
CID 67268416
methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-3-benzylsulfanylpropanoate
CID 71455738
methyl 2-(benzenesulfonamido)-3-benzylsulfanylpropanoate
CID 3679406

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzylsulfanyl-2-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]carbamoylamino]propanoate?
The IUPAC name of methyl 3-benzylsulfanyl-2-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]carbamoylamino]propanoate (CID 71270643) is methyl 3-benzylsulfanyl-2-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]carbamoylamino]propanoate.
What is the SMILES notation for methyl 3-benzylsulfanyl-2-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]carbamoylamino]propanoate?
The canonical SMILES for methyl 3-benzylsulfanyl-2-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]carbamoylamino]propanoate is COC(=O)C(CSCc1ccccc1)NC(=O)NN(CCC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-benzylsulfanyl-2-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]carbamoylamino]propanoate?
The InChIKey is MIQQYUDQJZXTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O7S/c1-24(2,3)34-20(29)13-14-28(15-21(30)35-25(4,5)6)27-23(32)26-19(22(31)33-7)17-36-16-18-11-9-8-10-12-18/h8-12,19H,13-17H2,1-7H3,(H2,26,27,32).
What are the key properties of methyl 3-benzylsulfanyl-2-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]carbamoylamino]propanoate?
methyl 3-benzylsulfanyl-2-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]carbamoylamino]propanoate has a molecular weight of 525.67 g/mol, XLogP of 3.05, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzylsulfanyl-2-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]carbamoylamino]propanoate is sourced from PubChem (CID 71270643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).