(2S)-6-(phenylmethoxycarbonylamino)-2-(pyridine-3-carbonylamino)hexanoic acid

C20H23N3O5 — CID 44586529

IUPAC(2S)-6-(phenylmethoxycarbonylamino)-2-(pyridine-3-carbonylamino)hexanoic acid
SMILESO=C(NCCCC[C@H](NC(=O)c1cccnc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C20H23N3O5/c24-18(16-9-6-11-21-13-16)23-17(19(25)26)10-4-5-12-22-20(27)28-14-15-7-2-1-3-8-15/h1-3,6-9,11,13,17H,4-5,10,12,14H2,(H,22,27)(H,23,24)(H,25,26)/t17-/m0/s1
InChIKeyCMVYRAWWEOBLGF-KRWDZBQOSA-N
MW385.42 g/mol
LogP2.36
Rot. Bonds10

About (2S)-6-(phenylmethoxycarbonylamino)-2-(pyridine-3-carbonylamino)hexanoic acid

(2S)-6-(phenylmethoxycarbonylamino)-2-(pyridine-3-carbonylamino)hexanoic acid (PubChem CID 44586529) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is (2S)-6-(phenylmethoxycarbonylamino)-2-(pyridine-3-carbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-(phenylmethoxycarbonylamino)-2-(pyridine-3-carbonylamino)hexanoic acid
PubChem CID44586529
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name(2S)-6-(phenylmethoxycarbonylamino)-2-(pyridine-3-carbonylamino)hexanoic acid
SMILESO=C(NCCCC[C@H](NC(=O)c1cccnc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C20H23N3O5/c24-18(16-9-6-11-21-13-16)23-17(19(25)26)10-4-5-12-22-20(27)28-14-15-7-2-1-3-8-15/h1-3,6-9,11,13,17H,4-5,10,12,14H2,(H,22,27)(H,23,24)(H,25,26)/t17-/m0/s1
InChIKeyCMVYRAWWEOBLGF-KRWDZBQOSA-N
XLogP2.36
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-6-(phenylmethoxycarbonylamino)-2-(pyridine-3-carbonylamino)hexanoic 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

2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]butanedioic acid
CID 159507037
(2R)-6-(phenylmethoxycarbonylamino)-2-[(2,4,6-trimethylbenzoyl)amino]hexanoic acid
CID 45033062
5-methoxy-2-(pyridine-3-carbonylamino)pentanoic acid
CID 81076986
2-formamido-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 13341253
(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140
(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102295934
(2S)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 110191533
(2S)-2-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-phenylpropanoic acid
CID 50914012
methyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pyridine-3-carbonylamino)pentanoate
CID 155140357
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(phenylmethoxycarbonylamino)-2-(pyridine-3-carbonylamino)hexanoic acid?
The IUPAC name of (2S)-6-(phenylmethoxycarbonylamino)-2-(pyridine-3-carbonylamino)hexanoic acid (CID 44586529) is (2S)-6-(phenylmethoxycarbonylamino)-2-(pyridine-3-carbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-6-(phenylmethoxycarbonylamino)-2-(pyridine-3-carbonylamino)hexanoic acid?
The canonical SMILES for (2S)-6-(phenylmethoxycarbonylamino)-2-(pyridine-3-carbonylamino)hexanoic acid is O=C(NCCCC[C@H](NC(=O)c1cccnc1)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-6-(phenylmethoxycarbonylamino)-2-(pyridine-3-carbonylamino)hexanoic acid?
The InChIKey is CMVYRAWWEOBLGF-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23N3O5/c24-18(16-9-6-11-21-13-16)23-17(19(25)26)10-4-5-12-22-20(27)28-14-15-7-2-1-3-8-15/h1-3,6-9,11,13,17H,4-5,10,12,14H2,(H,22,27)(H,23,24)(H,25,26)/t17-/m0/s1.
What are the key properties of (2S)-6-(phenylmethoxycarbonylamino)-2-(pyridine-3-carbonylamino)hexanoic acid?
(2S)-6-(phenylmethoxycarbonylamino)-2-(pyridine-3-carbonylamino)hexanoic acid has a molecular weight of 385.42 g/mol, XLogP of 2.36, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(phenylmethoxycarbonylamino)-2-(pyridine-3-carbonylamino)hexanoic acid is sourced from PubChem (CID 44586529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).