(2S)-2-[[hydroxy(4-phenylbutoxy)phosphoryl]amino]pentanedioic acid

C15H22NO7P — CID 24748336

IUPAC(2S)-2-[[hydroxy(4-phenylbutoxy)phosphoryl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NP(=O)(O)OCCCCc1ccccc1)C(=O)O
InChIInChI=1S/C15H22NO7P/c17-14(18)10-9-13(15(19)20)16-24(21,22)23-11-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,17,18)(H,19,20)(H2,16,21,22)/t13-/m0/s1
InChIKeyQQDXXPMQJXSLMC-ZDUSSCGKSA-N
MW359.32 g/mol
LogP2.03
Rot. Bonds12

About (2S)-2-[[hydroxy(4-phenylbutoxy)phosphoryl]amino]pentanedioic acid

(2S)-2-[[hydroxy(4-phenylbutoxy)phosphoryl]amino]pentanedioic acid (PubChem CID 24748336) has the molecular formula C15H22NO7P and a molecular weight of 359.32 g/mol. Its IUPAC name is (2S)-2-[[hydroxy(4-phenylbutoxy)phosphoryl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[hydroxy(4-phenylbutoxy)phosphoryl]amino]pentanedioic acid
PubChem CID24748336
Molecular FormulaC15H22NO7P
Molecular Weight359.32 g/mol
Exact Mass359.11
IUPAC Name(2S)-2-[[hydroxy(4-phenylbutoxy)phosphoryl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NP(=O)(O)OCCCCc1ccccc1)C(=O)O
InChIInChI=1S/C15H22NO7P/c17-14(18)10-9-13(15(19)20)16-24(21,22)23-11-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,17,18)(H,19,20)(H2,16,21,22)/t13-/m0/s1
InChIKeyQQDXXPMQJXSLMC-ZDUSSCGKSA-N
XLogP2.03
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.32
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[[hydroxy(4-phenylbutoxy)phosphoryl]amino]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[hydroxy(4-phenylbutoxy)phosphoryl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[hydroxy(4-phenylbutoxy)phosphoryl]amino]pentanedioic acid (CID 24748336) is (2S)-2-[[hydroxy(4-phenylbutoxy)phosphoryl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[hydroxy(4-phenylbutoxy)phosphoryl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[hydroxy(4-phenylbutoxy)phosphoryl]amino]pentanedioic acid is O=C(O)CC[C@H](NP(=O)(O)OCCCCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[hydroxy(4-phenylbutoxy)phosphoryl]amino]pentanedioic acid?
The InChIKey is QQDXXPMQJXSLMC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22NO7P/c17-14(18)10-9-13(15(19)20)16-24(21,22)23-11-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,17,18)(H,19,20)(H2,16,21,22)/t13-/m0/s1.
What are the key properties of (2S)-2-[[hydroxy(4-phenylbutoxy)phosphoryl]amino]pentanedioic acid?
(2S)-2-[[hydroxy(4-phenylbutoxy)phosphoryl]amino]pentanedioic acid has a molecular weight of 359.32 g/mol, XLogP of 2.03, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[hydroxy(4-phenylbutoxy)phosphoryl]amino]pentanedioic acid is sourced from PubChem (CID 24748336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).