(2S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-2,5-dihydropyrrole-2-carboxylic acid

C21H31N2O6P — CID 14630805

IUPAC(2S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-2,5-dihydropyrrole-2-carboxylic acid
SMILESNCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1CC=C[C@H]1C(=O)O
InChIInChI=1S/C21H31N2O6P/c22-14-6-4-13-19(20(24)23-15-8-12-18(23)21(25)26)29-30(27,28)16-7-5-11-17-9-2-1-3-10-17/h1-3,8-10,12,18-19H,4-7,11,13-16,22H2,(H,25,26)(H,27,28)/t18-,19-/m0/s1
InChIKeyHQSAMEZTFOFYND-OALUTQOASA-N
MW438.46 g/mol
LogP2.56
Rot. Bonds13

About (2S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-2,5-dihydropyrrole-2-carboxylic acid

(2S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-2,5-dihydropyrrole-2-carboxylic acid (PubChem CID 14630805) has the molecular formula C21H31N2O6P and a molecular weight of 438.46 g/mol. Its IUPAC name is (2S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-2,5-dihydropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-2,5-dihydropyrrole-2-carboxylic acid
PubChem CID14630805
Molecular FormulaC21H31N2O6P
Molecular Weight438.46 g/mol
Exact Mass438.19
IUPAC Name(2S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-2,5-dihydropyrrole-2-carboxylic acid
SMILESNCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1CC=C[C@H]1C(=O)O
InChIInChI=1S/C21H31N2O6P/c22-14-6-4-13-19(20(24)23-15-8-12-18(23)21(25)26)29-30(27,28)16-7-5-11-17-9-2-1-3-10-17/h1-3,8-10,12,18-19H,4-7,11,13-16,22H2,(H,25,26)(H,27,28)/t18-,19-/m0/s1
InChIKeyHQSAMEZTFOFYND-OALUTQOASA-N
XLogP2.56
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-2,5-dihydropyrrole-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-2,5-dihydropyrrole-2-carboxylic acid (CID 14630805) is (2S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-2,5-dihydropyrrole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-2,5-dihydropyrrole-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-2,5-dihydropyrrole-2-carboxylic acid is NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1CC=C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-2,5-dihydropyrrole-2-carboxylic acid?
The InChIKey is HQSAMEZTFOFYND-OALUTQOASA-N. The full InChI is InChI=1S/C21H31N2O6P/c22-14-6-4-13-19(20(24)23-15-8-12-18(23)21(25)26)29-30(27,28)16-7-5-11-17-9-2-1-3-10-17/h1-3,8-10,12,18-19H,4-7,11,13-16,22H2,(H,25,26)(H,27,28)/t18-,19-/m0/s1.
What are the key properties of (2S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-2,5-dihydropyrrole-2-carboxylic acid?
(2S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-2,5-dihydropyrrole-2-carboxylic acid has a molecular weight of 438.46 g/mol, XLogP of 2.56, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-2,5-dihydropyrrole-2-carboxylic acid is sourced from PubChem (CID 14630805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).