(2S)-3-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-1,3-thiazolidine-2-carboxylic acid

C20H31N2O6PS — CID 14630815

IUPAC(2S)-3-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-1,3-thiazolidine-2-carboxylic acid
SMILESNCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1CCS[C@H]1C(=O)O
InChIInChI=1S/C20H31N2O6PS/c21-12-6-4-11-17(18(23)22-13-15-30-19(22)20(24)25)28-29(26,27)14-7-5-10-16-8-2-1-3-9-16/h1-3,8-9,17,19H,4-7,10-15,21H2,(H,24,25)(H,26,27)/t17-,19-/m0/s1
InChIKeyUJKCPFZOBMSIJL-HKUYNNGSSA-N
MW458.52 g/mol
LogP2.69
Rot. Bonds13

About (2S)-3-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-1,3-thiazolidine-2-carboxylic acid

(2S)-3-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-1,3-thiazolidine-2-carboxylic acid (PubChem CID 14630815) has the molecular formula C20H31N2O6PS and a molecular weight of 458.52 g/mol. Its IUPAC name is (2S)-3-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-1,3-thiazolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-3-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-1,3-thiazolidine-2-carboxylic acid
PubChem CID14630815
Molecular FormulaC20H31N2O6PS
Molecular Weight458.52 g/mol
Exact Mass458.16
IUPAC Name(2S)-3-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-1,3-thiazolidine-2-carboxylic acid
SMILESNCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1CCS[C@H]1C(=O)O
InChIInChI=1S/C20H31N2O6PS/c21-12-6-4-11-17(18(23)22-13-15-30-19(22)20(24)25)28-29(26,27)14-7-5-10-16-8-2-1-3-9-16/h1-3,8-9,17,19H,4-7,10-15,21H2,(H,24,25)(H,26,27)/t17-,19-/m0/s1
InChIKeyUJKCPFZOBMSIJL-HKUYNNGSSA-N
XLogP2.69
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.69
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)-3-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-1,3-thiazolidine-2-carboxylic acid?
The IUPAC name of (2S)-3-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-1,3-thiazolidine-2-carboxylic acid (CID 14630815) is (2S)-3-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-1,3-thiazolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-3-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-1,3-thiazolidine-2-carboxylic acid?
The canonical SMILES for (2S)-3-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-1,3-thiazolidine-2-carboxylic acid is NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1CCS[C@H]1C(=O)O.
What is the InChIKey of (2S)-3-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-1,3-thiazolidine-2-carboxylic acid?
The InChIKey is UJKCPFZOBMSIJL-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H31N2O6PS/c21-12-6-4-11-17(18(23)22-13-15-30-19(22)20(24)25)28-29(26,27)14-7-5-10-16-8-2-1-3-9-16/h1-3,8-9,17,19H,4-7,10-15,21H2,(H,24,25)(H,26,27)/t17-,19-/m0/s1.
What are the key properties of (2S)-3-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-1,3-thiazolidine-2-carboxylic acid?
(2S)-3-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-1,3-thiazolidine-2-carboxylic acid has a molecular weight of 458.52 g/mol, XLogP of 2.69, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-1,3-thiazolidine-2-carboxylic acid is sourced from PubChem (CID 14630815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).