2-[[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-cyclohexylamino]acetic acid

C24H39N2O6P — CID 14630782

IUPAC2-[[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-cyclohexylamino]acetic acid
SMILESNCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N(CC(=O)O)C1CCCCC1
InChIInChI=1S/C24H39N2O6P/c25-17-9-7-16-22(24(29)26(19-23(27)28)21-14-5-2-6-15-21)32-33(30,31)18-10-8-13-20-11-3-1-4-12-20/h1,3-4,11-12,21-22H,2,5-10,13-19,25H2,(H,27,28)(H,30,31)/t22-/m0/s1
InChIKeyNPCGZZIMQIFYNV-QFIPXVFZSA-N
MW482.56 g/mol
LogP3.95
Rot. Bonds15

About 2-[[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-cyclohexylamino]acetic acid

2-[[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-cyclohexylamino]acetic acid (PubChem CID 14630782) has the molecular formula C24H39N2O6P and a molecular weight of 482.56 g/mol. Its IUPAC name is 2-[[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-cyclohexylamino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-cyclohexylamino]acetic acid
PubChem CID14630782
Molecular FormulaC24H39N2O6P
Molecular Weight482.56 g/mol
Exact Mass482.25
IUPAC Name2-[[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-cyclohexylamino]acetic acid
SMILESNCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N(CC(=O)O)C1CCCCC1
InChIInChI=1S/C24H39N2O6P/c25-17-9-7-16-22(24(29)26(19-23(27)28)21-14-5-2-6-15-21)32-33(30,31)18-10-8-13-20-11-3-1-4-12-20/h1,3-4,11-12,21-22H,2,5-10,13-19,25H2,(H,27,28)(H,30,31)/t22-/m0/s1
InChIKeyNPCGZZIMQIFYNV-QFIPXVFZSA-N
XLogP3.95
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-1,3-thiazolidine-2-carboxylic acid
CID 14630815
(1S)-1-[6-amino-2-[4-(4-fluorophenyl)butyl-hydroxyphosphoryl]oxyhexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 56622198
2-[[(2S)-2-[[(2S)-1-butoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-cyclopentylamino]acetic acid
CID 13145559
(2S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]pyrrolidine-2-carboxylic acid;(4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid;hydrate
CID 87428269
dicyclohexyl 2-(4-phenylbutyl)propanedioate
CID 141391882
dilithium;(2S,4S)-1-[(2S)-6-amino-2-[oxido(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-fluoropyrrolidine-2-carboxylate
CID 102504463
7-amino-N-benzyl-N-cyclohexylheptanamide
CID 119729560
6-amino-2-[hydroxy-[oxan-4-yl-(3-phenylpropanoylamino)methyl]phosphoryl]oxyhexanoic acid
CID 22717925
N-(3-aminopropyl)-N-cyclobutyl-3-phenylpropanamide
CID 102873861
2-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]amino]acetic acid
CID 70552632
2-[cyclopentyl-(2-phenylacetyl)amino]acetic acid
CID 54926378
N'-cyclohexyl-N'-(4-phenylbutyl)ethane-1,2-diamine
CID 114334768

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-cyclohexylamino]acetic acid?
The IUPAC name of 2-[[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-cyclohexylamino]acetic acid (CID 14630782) is 2-[[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-cyclohexylamino]acetic acid.
What is the SMILES notation for 2-[[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-cyclohexylamino]acetic acid?
The canonical SMILES for 2-[[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-cyclohexylamino]acetic acid is NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N(CC(=O)O)C1CCCCC1.
What is the InChIKey of 2-[[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-cyclohexylamino]acetic acid?
The InChIKey is NPCGZZIMQIFYNV-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H39N2O6P/c25-17-9-7-16-22(24(29)26(19-23(27)28)21-14-5-2-6-15-21)32-33(30,31)18-10-8-13-20-11-3-1-4-12-20/h1,3-4,11-12,21-22H,2,5-10,13-19,25H2,(H,27,28)(H,30,31)/t22-/m0/s1.
What are the key properties of 2-[[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-cyclohexylamino]acetic acid?
2-[[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-cyclohexylamino]acetic acid has a molecular weight of 482.56 g/mol, XLogP of 3.95, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-cyclohexylamino]acetic acid is sourced from PubChem (CID 14630782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).