methyl 4-[[2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetyl]amino]butanoate

C21H26N2O3 — CID 8641186

IUPACmethyl 4-[[2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CN[C@@H](c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C21H26N2O3/c1-16-10-12-18(13-11-16)21(17-7-4-3-5-8-17)23-15-19(24)22-14-6-9-20(25)26-2/h3-5,7-8,10-13,21,23H,6,9,14-15H2,1-2H3,(H,22,24)/t21-/m0/s1
InChIKeyQWWIPBSEQLMFOI-NRFANRHFSA-N
MW354.45 g/mol
LogP2.74
Rot. Bonds9

About methyl 4-[[2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetyl]amino]butanoate

methyl 4-[[2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetyl]amino]butanoate (PubChem CID 8641186) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is methyl 4-[[2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetyl]amino]butanoate
PubChem CID8641186
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Namemethyl 4-[[2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CN[C@@H](c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C21H26N2O3/c1-16-10-12-18(13-11-16)21(17-7-4-3-5-8-17)23-15-19(24)22-14-6-9-20(25)26-2/h3-5,7-8,10-13,21,23H,6,9,14-15H2,1-2H3,(H,22,24)/t21-/m0/s1
InChIKeyQWWIPBSEQLMFOI-NRFANRHFSA-N
XLogP2.74
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]acetyl]amino]acetamide
CID 8641426
methyl 5-[[2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetyl]amino]pentanoate
CID 56794608
N-(4-methylphenyl)-2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetamide
CID 9392626
methyl 4-[(2-anilinoacetyl)amino]butanoate
CID 60671224
methyl 4-[[2-(2,2-diphenylacetyl)oxyacetyl]amino]butanoate
CID 9229280
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]acetamide
CID 9392402
N-(2-methoxyphenyl)-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]acetamide
CID 9392871
ethyl 6-[[(4-methylphenyl)-phenylmethyl]amino]hexanoate
CID 56697030
methyl 4-[(4-amino-4-phenylbutanoyl)amino]butanoate
CID 63324390
methyl 4-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate
CID 81355699
methyl 4-[[2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]acetyl]amino]benzoate
CID 9392902
N-butyl-2-[[[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]acetamide
CID 18088700

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetyl]amino]butanoate (CID 8641186) is methyl 4-[[2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetyl]amino]butanoate is COC(=O)CCCNC(=O)CN[C@@H](c1ccccc1)c1ccc(C)cc1.
What is the InChIKey of methyl 4-[[2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetyl]amino]butanoate?
The InChIKey is QWWIPBSEQLMFOI-NRFANRHFSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-16-10-12-18(13-11-16)21(17-7-4-3-5-8-17)23-15-19(24)22-14-6-9-20(25)26-2/h3-5,7-8,10-13,21,23H,6,9,14-15H2,1-2H3,(H,22,24)/t21-/m0/s1.
What are the key properties of methyl 4-[[2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetyl]amino]butanoate?
methyl 4-[[2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetyl]amino]butanoate has a molecular weight of 354.45 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetyl]amino]butanoate is sourced from PubChem (CID 8641186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).