3-[(2-benzyl-3-phosphonopropanoyl)amino]-2-hydroxypropanoic acid

C13H18NO7P — CID 70066933

IUPAC3-[(2-benzyl-3-phosphonopropanoyl)amino]-2-hydroxypropanoic acid
SMILESO=C(O)C(O)CNC(=O)C(Cc1ccccc1)CP(=O)(O)O
InChIInChI=1S/C13H18NO7P/c15-11(13(17)18)7-14-12(16)10(8-22(19,20)21)6-9-4-2-1-3-5-9/h1-5,10-11,15H,6-8H2,(H,14,16)(H,17,18)(H2,19,20,21)
InChIKeyYMZCQQSTZANVRU-UHFFFAOYSA-N
MW331.26 g/mol
LogP-0.42
Rot. Bonds8

About 3-[(2-benzyl-3-phosphonopropanoyl)amino]-2-hydroxypropanoic acid

3-[(2-benzyl-3-phosphonopropanoyl)amino]-2-hydroxypropanoic acid (PubChem CID 70066933) has the molecular formula C13H18NO7P and a molecular weight of 331.26 g/mol. Its IUPAC name is 3-[(2-benzyl-3-phosphonopropanoyl)amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[(2-benzyl-3-phosphonopropanoyl)amino]-2-hydroxypropanoic acid
PubChem CID70066933
Molecular FormulaC13H18NO7P
Molecular Weight331.26 g/mol
Exact Mass331.08
IUPAC Name3-[(2-benzyl-3-phosphonopropanoyl)amino]-2-hydroxypropanoic acid
SMILESO=C(O)C(O)CNC(=O)C(Cc1ccccc1)CP(=O)(O)O
InChIInChI=1S/C13H18NO7P/c15-11(13(17)18)7-14-12(16)10(8-22(19,20)21)6-9-4-2-1-3-5-9/h1-5,10-11,15H,6-8H2,(H,14,16)(H,17,18)(H2,19,20,21)
InChIKeyYMZCQQSTZANVRU-UHFFFAOYSA-N
XLogP-0.42
TPSA144.16 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 5-0.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[(2-amino-4-phenylbutanoyl)amino]-2-hydroxypropanoic acid
CID 107835779
(2S)-2-hydroxy-3-[(2-hydroxy-2-phenylacetyl)amino]propanoic acid
CID 107833828
3-amino-5-benzyl-2-methyl-4-oxo-6-phosphonohexanoic acid
CID 70093301
2-hydroxy-3-(2-phenylmethoxypropanoylamino)propanoic acid
CID 66166214
(2R)-2-hydroxy-3-phenylpropanoic acid;hydrochloride
CID 67010378
2-[(3-hydroxyphenyl)methyl]-3-phosphonopropanoic acid
CID 11065160
(2S)-3-phenyl-2-[(1-phenyl-3-phosphonopropan-2-yl)carbamoylamino]propanoic acid
CID 70068223
2-amino-5-benzyl-4-oxo-6-phosphonohex-2-enoic acid
CID 70068983
sodium;hydride;2-hydroxy-3-phenylpropanoic acid
CID 173185606
(2S)-3-(2-benzamidopropanoylamino)-2-hydroxypropanoic acid
CID 107832949
(2S)-2-amino-3-phenylpropanoic acid;phosphoric acid
CID 69256831
2-[(2-carboxy-2-hydroxyethyl)carbamoyl]benzoic acid
CID 151828721

Frequently Asked Questions

What is the IUPAC name of 3-[(2-benzyl-3-phosphonopropanoyl)amino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[(2-benzyl-3-phosphonopropanoyl)amino]-2-hydroxypropanoic acid (CID 70066933) is 3-[(2-benzyl-3-phosphonopropanoyl)amino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[(2-benzyl-3-phosphonopropanoyl)amino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[(2-benzyl-3-phosphonopropanoyl)amino]-2-hydroxypropanoic acid is O=C(O)C(O)CNC(=O)C(Cc1ccccc1)CP(=O)(O)O.
What is the InChIKey of 3-[(2-benzyl-3-phosphonopropanoyl)amino]-2-hydroxypropanoic acid?
The InChIKey is YMZCQQSTZANVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18NO7P/c15-11(13(17)18)7-14-12(16)10(8-22(19,20)21)6-9-4-2-1-3-5-9/h1-5,10-11,15H,6-8H2,(H,14,16)(H,17,18)(H2,19,20,21).
What are the key properties of 3-[(2-benzyl-3-phosphonopropanoyl)amino]-2-hydroxypropanoic acid?
3-[(2-benzyl-3-phosphonopropanoyl)amino]-2-hydroxypropanoic acid has a molecular weight of 331.26 g/mol, XLogP of -0.42, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-benzyl-3-phosphonopropanoyl)amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 70066933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).