methyl 2-[3-[[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]phenyl]acetate

C23H29N3O5 — CID 140515450

IUPACmethyl 2-[3-[[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(CNC(=O)[C@@H](N)CCCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C23H29N3O5/c1-30-21(27)14-18-9-5-10-19(13-18)15-26-22(28)20(24)11-6-12-25-23(29)31-16-17-7-3-2-4-8-17/h2-5,7-10,13,20H,6,11-12,14-16,24H2,1H3,(H,25,29)(H,26,28)/t20-/m0/s1
InChIKeyRWOWYMYWQFPNFQ-FQEVSTJZSA-N
MW427.50 g/mol
LogP2.05
Rot. Bonds11

About methyl 2-[3-[[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]phenyl]acetate

methyl 2-[3-[[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]phenyl]acetate (PubChem CID 140515450) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is methyl 2-[3-[[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]phenyl]acetate
PubChem CID140515450
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Namemethyl 2-[3-[[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(CNC(=O)[C@@H](N)CCCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C23H29N3O5/c1-30-21(27)14-18-9-5-10-19(13-18)15-26-22(28)20(24)11-6-12-25-23(29)31-16-17-7-3-2-4-8-17/h2-5,7-10,13,20H,6,11-12,14-16,24H2,1H3,(H,25,29)(H,26,28)/t20-/m0/s1
InChIKeyRWOWYMYWQFPNFQ-FQEVSTJZSA-N
XLogP2.05
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[3-[[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808145
benzyl (2R)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808146
benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate
CID 156743341
3-(phenylmethoxycarbonylamino)propyl N-[[3-[[3-(phenylmethoxycarbonylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 118581814
6-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoic acid
CID 155369198
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
methyl 2-[2-[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenoxy]acetate
CID 91032523
(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 23561663
bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper
CID 10579765
benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride
CID 70414486
benzyl N-[(5S)-5-amino-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate
CID 70053554
benzyl N-[3-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propyl]-N-[4-[phenylmethoxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butyl]carbamate
CID 126626918

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]phenyl]acetate (CID 140515450) is methyl 2-[3-[[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]phenyl]acetate is COC(=O)Cc1cccc(CNC(=O)[C@@H](N)CCCNC(=O)OCc2ccccc2)c1.
What is the InChIKey of methyl 2-[3-[[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]phenyl]acetate?
The InChIKey is RWOWYMYWQFPNFQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-30-21(27)14-18-9-5-10-19(13-18)15-26-22(28)20(24)11-6-12-25-23(29)31-16-17-7-3-2-4-8-17/h2-5,7-10,13,20H,6,11-12,14-16,24H2,1H3,(H,25,29)(H,26,28)/t20-/m0/s1.
What are the key properties of methyl 2-[3-[[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]phenyl]acetate?
methyl 2-[3-[[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]phenyl]acetate has a molecular weight of 427.50 g/mol, XLogP of 2.05, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 140515450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).