2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]-methylamino]acetic acid

C25H31N3O7 — CID 166903633

IUPAC2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H31N3O7/c1-28(16-22(29)30)23(31)21(27-25(33)35-18-20-12-6-3-7-13-20)14-8-9-15-26-24(32)34-17-19-10-4-2-5-11-19/h2-7,10-13,21H,8-9,14-18H2,1H3,(H,26,32)(H,27,33)(H,29,30)/t21-/m1/s1
InChIKeyVSTHVPWEEUADML-OAQYLSRUSA-N
MW485.54 g/mol
LogP2.92
Rot. Bonds13

About 2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]-methylamino]acetic acid

2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]-methylamino]acetic acid (PubChem CID 166903633) has the molecular formula C25H31N3O7 and a molecular weight of 485.54 g/mol. Its IUPAC name is 2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]-methylamino]acetic acid
PubChem CID166903633
Molecular FormulaC25H31N3O7
Molecular Weight485.54 g/mol
Exact Mass485.22
IUPAC Name2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H31N3O7/c1-28(16-22(29)30)23(31)21(27-25(33)35-18-20-12-6-3-7-13-20)14-8-9-15-26-24(32)34-17-19-10-4-2-5-11-19/h2-7,10-13,21H,8-9,14-18H2,1H3,(H,26,32)(H,27,33)(H,29,30)/t21-/m1/s1
InChIKeyVSTHVPWEEUADML-OAQYLSRUSA-N
XLogP2.92
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]-methylamino]acetic acid 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 N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 92526851
(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 12901477
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
benzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 141217073
benzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate
CID 10460790
2-hydroxyethyl (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 166903583
2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]butanedioic acid
CID 159507037
(3S)-3,7-bis(phenylmethoxycarbonylamino)heptanoic acid
CID 11418942
(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140
(2S)-2-[[2-[methyl(3-phenylpropanoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 70269079
methyl (2R)-2-(chloroamino)-6-(phenylmethoxycarbonylamino)hexanoate
CID 170067550
benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[methyl(thiophen-2-ylmethyl)amino]-6-oxohexyl]carbamate
CID 140616780

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]-methylamino]acetic acid (CID 166903633) is 2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]-methylamino]acetic acid is CN(CC(=O)O)C(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of 2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]-methylamino]acetic acid?
The InChIKey is VSTHVPWEEUADML-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H31N3O7/c1-28(16-22(29)30)23(31)21(27-25(33)35-18-20-12-6-3-7-13-20)14-8-9-15-26-24(32)34-17-19-10-4-2-5-11-19/h2-7,10-13,21H,8-9,14-18H2,1H3,(H,26,32)(H,27,33)(H,29,30)/t21-/m1/s1.
What are the key properties of 2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]-methylamino]acetic acid?
2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]-methylamino]acetic acid has a molecular weight of 485.54 g/mol, XLogP of 2.92, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]-methylamino]acetic acid is sourced from PubChem (CID 166903633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).