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

C21H33N2O7P — CID 14630769

IUPAC(2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESNCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C21H33N2O7P/c22-12-6-4-11-19(20(25)23-15-17(24)14-18(23)21(26)27)30-31(28,29)13-7-5-10-16-8-2-1-3-9-16/h1-3,8-9,17-19,24H,4-7,10-15,22H2,(H,26,27)(H,28,29)/t17-,18+,19+/m1/s1
InChIKeyINKBVRKDEQLILX-QYZOEREBSA-N
MW456.48 g/mol
LogP1.76
Rot. Bonds13

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

(2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 14630769) has the molecular formula C21H33N2O7P and a molecular weight of 456.48 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID14630769
Molecular FormulaC21H33N2O7P
Molecular Weight456.48 g/mol
Exact Mass456.20
IUPAC Name(2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESNCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C21H33N2O7P/c22-12-6-4-11-19(20(25)23-15-17(24)14-18(23)21(26)27)30-31(28,29)13-7-5-10-16-8-2-1-3-9-16/h1-3,8-9,17-19,24H,4-7,10-15,22H2,(H,26,27)(H,28,29)/t17-,18+,19+/m1/s1
InChIKeyINKBVRKDEQLILX-QYZOEREBSA-N
XLogP1.76
TPSA150.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 14630769) is (2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is INKBVRKDEQLILX-QYZOEREBSA-N. The full InChI is InChI=1S/C21H33N2O7P/c22-12-6-4-11-19(20(25)23-15-17(24)14-18(23)21(26)27)30-31(28,29)13-7-5-10-16-8-2-1-3-9-16/h1-3,8-9,17-19,24H,4-7,10-15,22H2,(H,26,27)(H,28,29)/t17-,18+,19+/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 456.48 g/mol, XLogP of 1.76, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14630769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).