methyl (4S)-5-[2-(4-aminophenyl)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C19H29N3O5 — CID 170781639

IUPACmethyl (4S)-5-[2-(4-aminophenyl)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCOC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCc1ccc(N)cc1
InChIInChI=1S/C19H29N3O5/c1-19(2,3)27-18(25)22-15(9-10-16(23)26-4)17(24)21-12-11-13-5-7-14(20)8-6-13/h5-8,15H,9-12,20H2,1-4H3,(H,21,24)(H,22,25)/t15-/m0/s1
InChIKeyZCOMFZFVGKKWRP-HNNXBMFYSA-N
MW379.46 g/mol
LogP1.77
Rot. Bonds8

About methyl (4S)-5-[2-(4-aminophenyl)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

methyl (4S)-5-[2-(4-aminophenyl)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 170781639) has the molecular formula C19H29N3O5 and a molecular weight of 379.46 g/mol. Its IUPAC name is methyl (4S)-5-[2-(4-aminophenyl)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (4S)-5-[2-(4-aminophenyl)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
PubChem CID170781639
Molecular FormulaC19H29N3O5
Molecular Weight379.46 g/mol
Exact Mass379.21
IUPAC Namemethyl (4S)-5-[2-(4-aminophenyl)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCOC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCc1ccc(N)cc1
InChIInChI=1S/C19H29N3O5/c1-19(2,3)27-18(25)22-15(9-10-16(23)26-4)17(24)21-12-11-13-5-7-14(20)8-6-13/h5-8,15H,9-12,20H2,1-4H3,(H,21,24)(H,22,25)/t15-/m0/s1
InChIKeyZCOMFZFVGKKWRP-HNNXBMFYSA-N
XLogP1.77
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl (4S)-5-[(4-iodophenyl)methylamino]-4-[[(2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxopentanoate
CID 68630252
methyl (4S)-5-[2-[4-[[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]phenyl]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 170781647
methyl 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate
CID 141484453
dimethyl-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(2-phenylethylamino)butyl]sulfanium
CID 11092235
dimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(2-phenylethylamino)butyl]sulfanium iodide
CID 10962050
methyl (4S)-4-[[5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[2-(4-methylsulfanylphenyl)ethylamino]-5-oxopentanoate
CID 5279074
tert-butyl N-[3-(4-chlorophenyl)-1-[2-(4-hydroxyphenyl)ethylamino]-1-oxopropan-2-yl]carbamate
CID 134834483
benzyl 5-(methoxymethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 174723428
tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
CID 39353167
[(E)-but-2-enyl] 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate
CID 10762986
dimethyl 2-[[3-[4-[hydroxy(oxido)amino]phenyl]-2-[[5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoyl]amino]pentanedioate
CID 21143109
bis(4-ethylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 90955617

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-5-[2-(4-aminophenyl)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The IUPAC name of methyl (4S)-5-[2-(4-aminophenyl)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 170781639) is methyl (4S)-5-[2-(4-aminophenyl)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.
What is the SMILES notation for methyl (4S)-5-[2-(4-aminophenyl)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The canonical SMILES for methyl (4S)-5-[2-(4-aminophenyl)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is COC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCc1ccc(N)cc1.
What is the InChIKey of methyl (4S)-5-[2-(4-aminophenyl)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The InChIKey is ZCOMFZFVGKKWRP-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H29N3O5/c1-19(2,3)27-18(25)22-15(9-10-16(23)26-4)17(24)21-12-11-13-5-7-14(20)8-6-13/h5-8,15H,9-12,20H2,1-4H3,(H,21,24)(H,22,25)/t15-/m0/s1.
What are the key properties of methyl (4S)-5-[2-(4-aminophenyl)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
methyl (4S)-5-[2-(4-aminophenyl)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 379.46 g/mol, XLogP of 1.77, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-5-[2-(4-aminophenyl)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 170781639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).