(2S)-6-amino-2-[hydroxy-[1-(3-phenylpropanoylamino)ethyl]phosphoryl]oxyhexanoic acid

C17H27N2O6P — CID 12989019

IUPAC(2S)-6-amino-2-[hydroxy-[1-(3-phenylpropanoylamino)ethyl]phosphoryl]oxyhexanoic acid
SMILESCC(NC(=O)CCc1ccccc1)P(=O)(O)O[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C17H27N2O6P/c1-13(19-16(20)11-10-14-7-3-2-4-8-14)26(23,24)25-15(17(21)22)9-5-6-12-18/h2-4,7-8,13,15H,5-6,9-12,18H2,1H3,(H,19,20)(H,21,22)(H,23,24)/t13?,15-/m0/s1
InChIKeyXMYGTQIQSMVYBY-WUJWULDRSA-N
MW386.39 g/mol
LogP1.87
Rot. Bonds12

About (2S)-6-amino-2-[hydroxy-[1-(3-phenylpropanoylamino)ethyl]phosphoryl]oxyhexanoic acid

(2S)-6-amino-2-[hydroxy-[1-(3-phenylpropanoylamino)ethyl]phosphoryl]oxyhexanoic acid (PubChem CID 12989019) has the molecular formula C17H27N2O6P and a molecular weight of 386.39 g/mol. Its IUPAC name is (2S)-6-amino-2-[hydroxy-[1-(3-phenylpropanoylamino)ethyl]phosphoryl]oxyhexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[hydroxy-[1-(3-phenylpropanoylamino)ethyl]phosphoryl]oxyhexanoic acid
PubChem CID12989019
Molecular FormulaC17H27N2O6P
Molecular Weight386.39 g/mol
Exact Mass386.16
IUPAC Name(2S)-6-amino-2-[hydroxy-[1-(3-phenylpropanoylamino)ethyl]phosphoryl]oxyhexanoic acid
SMILESCC(NC(=O)CCc1ccccc1)P(=O)(O)O[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C17H27N2O6P/c1-13(19-16(20)11-10-14-7-3-2-4-8-14)26(23,24)25-15(17(21)22)9-5-6-12-18/h2-4,7-8,13,15H,5-6,9-12,18H2,1H3,(H,19,20)(H,21,22)(H,23,24)/t13?,15-/m0/s1
InChIKeyXMYGTQIQSMVYBY-WUJWULDRSA-N
XLogP1.87
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[hydroxy-[1-(3-phenylpropanoylamino)ethyl]phosphoryl]oxyhexanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

6-amino-2-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyhexanoic acid
CID 20592162
6-amino-2-[[(1S)-1-[3-(4-aminophenyl)propanoylamino]-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid
CID 20592136
6-amino-2-[hydroxy-[oxan-4-yl-(3-phenylpropanoylamino)methyl]phosphoryl]oxyhexanoic acid
CID 22717925
6-amino-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]-2-methylhexanoic acid
CID 22718004
methyl (2S,3R)-3-hydroxy-2-(3-phenylpropanoylamino)butanoate
CID 102464818
(2S)-2-[hydroxy-[(1R)-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoic acid
CID 5492457
N-(4-bromobutan-2-yl)-3-phenylpropanamide
CID 83178672
2,6-diaminohexanoic acid;3-phenylpropanamide
CID 174839218
N,N'-bis[(2R)-4-phenylbutan-2-yl]hexanediamide
CID 7406180
(2R)-2-(3-phenylpropanoylamino)butanedioic acid
CID 59098389
(2S)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoic acid
CID 71314526
1-(3-phenylpropanoylamino)ethyl acetate
CID 174586690

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[hydroxy-[1-(3-phenylpropanoylamino)ethyl]phosphoryl]oxyhexanoic acid?
The IUPAC name of (2S)-6-amino-2-[hydroxy-[1-(3-phenylpropanoylamino)ethyl]phosphoryl]oxyhexanoic acid (CID 12989019) is (2S)-6-amino-2-[hydroxy-[1-(3-phenylpropanoylamino)ethyl]phosphoryl]oxyhexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[hydroxy-[1-(3-phenylpropanoylamino)ethyl]phosphoryl]oxyhexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[hydroxy-[1-(3-phenylpropanoylamino)ethyl]phosphoryl]oxyhexanoic acid is CC(NC(=O)CCc1ccccc1)P(=O)(O)O[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[hydroxy-[1-(3-phenylpropanoylamino)ethyl]phosphoryl]oxyhexanoic acid?
The InChIKey is XMYGTQIQSMVYBY-WUJWULDRSA-N. The full InChI is InChI=1S/C17H27N2O6P/c1-13(19-16(20)11-10-14-7-3-2-4-8-14)26(23,24)25-15(17(21)22)9-5-6-12-18/h2-4,7-8,13,15H,5-6,9-12,18H2,1H3,(H,19,20)(H,21,22)(H,23,24)/t13?,15-/m0/s1.
What are the key properties of (2S)-6-amino-2-[hydroxy-[1-(3-phenylpropanoylamino)ethyl]phosphoryl]oxyhexanoic acid?
(2S)-6-amino-2-[hydroxy-[1-(3-phenylpropanoylamino)ethyl]phosphoryl]oxyhexanoic acid has a molecular weight of 386.39 g/mol, XLogP of 1.87, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[hydroxy-[1-(3-phenylpropanoylamino)ethyl]phosphoryl]oxyhexanoic acid is sourced from PubChem (CID 12989019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).