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

C22H35N2O6PS — CID 14630755

IUPAC(2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid
SMILESCS[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)OP(=O)(O)CCCCc2ccccc2)C1
InChIInChI=1S/C22H35N2O6PS/c1-32-18-15-19(22(26)27)24(16-18)21(25)20(12-5-7-13-23)30-31(28,29)14-8-6-11-17-9-3-2-4-10-17/h2-4,9-10,18-20H,5-8,11-16,23H2,1H3,(H,26,27)(H,28,29)/t18-,19+,20+/m1/s1
InChIKeyCFYJLONIQYEPQR-AABGKKOBSA-N
MW486.57 g/mol
LogP3.13
Rot. Bonds14

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

(2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid (PubChem CID 14630755) has the molecular formula C22H35N2O6PS and a molecular weight of 486.57 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid
PubChem CID14630755
Molecular FormulaC22H35N2O6PS
Molecular Weight486.57 g/mol
Exact Mass486.20
IUPAC Name(2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid
SMILESCS[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)OP(=O)(O)CCCCc2ccccc2)C1
InChIInChI=1S/C22H35N2O6PS/c1-32-18-15-19(22(26)27)24(16-18)21(25)20(12-5-7-13-23)30-31(28,29)14-8-6-11-17-9-3-2-4-10-17/h2-4,9-10,18-20H,5-8,11-16,23H2,1H3,(H,26,27)(H,28,29)/t18-,19+,20+/m1/s1
InChIKeyCFYJLONIQYEPQR-AABGKKOBSA-N
XLogP3.13
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.13
H-Bond Donors ≤ 53
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-methylsulfanylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid (CID 14630755) is (2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid is CS[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)OP(=O)(O)CCCCc2ccccc2)C1.
What is the InChIKey of (2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid?
The InChIKey is CFYJLONIQYEPQR-AABGKKOBSA-N. The full InChI is InChI=1S/C22H35N2O6PS/c1-32-18-15-19(22(26)27)24(16-18)21(25)20(12-5-7-13-23)30-31(28,29)14-8-6-11-17-9-3-2-4-10-17/h2-4,9-10,18-20H,5-8,11-16,23H2,1H3,(H,26,27)(H,28,29)/t18-,19+,20+/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid has a molecular weight of 486.57 g/mol, XLogP of 3.13, 14 rotatable bonds, 3 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-methylsulfanylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14630755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).