(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid

C27H33N3O9 — CID 102295934

IUPAC(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
SMILESO=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C27H33N3O9/c31-23(15-14-22(25(34)35)30-27(37)39-18-20-11-5-2-6-12-20)28-16-8-7-13-21(24(32)33)29-26(36)38-17-19-9-3-1-4-10-19/h1-6,9-12,21-22H,7-8,13-18H2,(H,28,31)(H,29,36)(H,30,37)(H,32,33)(H,34,35)/t21-,22-/m0/s1
InChIKeyIBXXYPNDYXZFRR-VXKWHMMOSA-N
MW543.57 g/mol
LogP2.81
Rot. Bonds16

About (2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid

(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 102295934) has the molecular formula C27H33N3O9 and a molecular weight of 543.57 g/mol. Its IUPAC name is (2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID102295934
Molecular FormulaC27H33N3O9
Molecular Weight543.57 g/mol
Exact Mass543.22
IUPAC Name(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
SMILESO=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C27H33N3O9/c31-23(15-14-22(25(34)35)30-27(37)39-18-20-11-5-2-6-12-20)28-16-8-7-13-21(24(32)33)29-26(36)38-17-19-9-3-1-4-10-19/h1-6,9-12,21-22H,7-8,13-18H2,(H,28,31)(H,29,36)(H,30,37)(H,32,33)(H,34,35)/t21-,22-/m0/s1
InChIKeyIBXXYPNDYXZFRR-VXKWHMMOSA-N
XLogP2.81
TPSA180.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.57
LogP ≤ 52.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid with MolForge

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Related Compounds

ethyl 7-oxo-7-(pentylamino)-2-(phenylmethoxycarbonylamino)heptanoate
CID 10669075
(2S)-2-(phenylmethoxycarbonylamino)-6-[[4-[(2-sulfanylacetyl)amino]-3-[[(2-sulfanylacetyl)amino]methyl]butanoyl]amino]hexanoic acid
CID 10580148
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
5-fluoro-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18466026
benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 92526851
2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]butanedioic acid
CID 159507037
4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid
CID 113236013
8-oxo-2-(phenylmethoxycarbonylamino)-8-propan-2-yloxyoctanoic acid
CID 102124375
(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140
(2S)-5-(benzylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18346614
(2S)-6-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 122605067
sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid (CID 102295934) is (2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid is O=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is IBXXYPNDYXZFRR-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H33N3O9/c31-23(15-14-22(25(34)35)30-27(37)39-18-20-11-5-2-6-12-20)28-16-8-7-13-21(24(32)33)29-26(36)38-17-19-9-3-1-4-10-19/h1-6,9-12,21-22H,7-8,13-18H2,(H,28,31)(H,29,36)(H,30,37)(H,32,33)(H,34,35)/t21-,22-/m0/s1.
What are the key properties of (2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid?
(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 543.57 g/mol, XLogP of 2.81, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 102295934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).