2-[[benzyl(hydroxy)phosphoryl]amino]-3-(oxolan-2-yl)propanoic acid

C14H20NO5P — CID 18472800

IUPAC2-[[benzyl(hydroxy)phosphoryl]amino]-3-(oxolan-2-yl)propanoic acid
SMILESO=C(O)C(CC1CCCO1)NP(=O)(O)Cc1ccccc1
InChIInChI=1S/C14H20NO5P/c16-14(17)13(9-12-7-4-8-20-12)15-21(18,19)10-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H,16,17)(H2,15,18,19)
InChIKeyCBJSYRSTJDKJBY-UHFFFAOYSA-N
MW313.29 g/mol
LogP1.98
Rot. Bonds7

About 2-[[benzyl(hydroxy)phosphoryl]amino]-3-(oxolan-2-yl)propanoic acid

2-[[benzyl(hydroxy)phosphoryl]amino]-3-(oxolan-2-yl)propanoic acid (PubChem CID 18472800) has the molecular formula C14H20NO5P and a molecular weight of 313.29 g/mol. Its IUPAC name is 2-[[benzyl(hydroxy)phosphoryl]amino]-3-(oxolan-2-yl)propanoic acid.

Molecular Properties

Compound Name2-[[benzyl(hydroxy)phosphoryl]amino]-3-(oxolan-2-yl)propanoic acid
PubChem CID18472800
Molecular FormulaC14H20NO5P
Molecular Weight313.29 g/mol
Exact Mass313.11
IUPAC Name2-[[benzyl(hydroxy)phosphoryl]amino]-3-(oxolan-2-yl)propanoic acid
SMILESO=C(O)C(CC1CCCO1)NP(=O)(O)Cc1ccccc1
InChIInChI=1S/C14H20NO5P/c16-14(17)13(9-12-7-4-8-20-12)15-21(18,19)10-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H,16,17)(H2,15,18,19)
InChIKeyCBJSYRSTJDKJBY-UHFFFAOYSA-N
XLogP1.98
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-3-(oxolan-2-yl)propanoic acid
CID 44719068
2-[[benzyl(hydroxy)phosphoryl]methyl]-4-methyl-5-(oxolan-2-yl)pentanoic acid
CID 139913762
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R)-oxolan-2-yl]propanoic acid
CID 165445682
4-oxo-2-(oxolan-2-ylmethyl)-4-phenylbutanoic acid
CID 10308140
N-[[(2S)-oxolan-2-yl]methyl]-2-phenylbenzamide
CID 686682
(2R)-2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]-3-phenylpropanoic acid
CID 119367033
(2S)-2-[[3-[(oxolan-2-ylmethylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 23884725
N'-benzyl-N-(oxolan-2-ylmethyl)oxamide
CID 21211581
N-benzyl-1-(oxolan-2-yl)propan-2-amine
CID 122156962
benzyl N-[(2R)-1-hydroxy-3-(oxolan-2-yl)propan-2-yl]carbamate
CID 169233311
(2S)-2-[[2-[(2S)-oxolan-2-yl]acetyl]amino]-2-phenylacetic acid
CID 124559457
(2S)-2-[[2-(oxolan-2-yl)acetyl]amino]-2-phenylacetic acid
CID 103804697

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(hydroxy)phosphoryl]amino]-3-(oxolan-2-yl)propanoic acid?
The IUPAC name of 2-[[benzyl(hydroxy)phosphoryl]amino]-3-(oxolan-2-yl)propanoic acid (CID 18472800) is 2-[[benzyl(hydroxy)phosphoryl]amino]-3-(oxolan-2-yl)propanoic acid.
What is the SMILES notation for 2-[[benzyl(hydroxy)phosphoryl]amino]-3-(oxolan-2-yl)propanoic acid?
The canonical SMILES for 2-[[benzyl(hydroxy)phosphoryl]amino]-3-(oxolan-2-yl)propanoic acid is O=C(O)C(CC1CCCO1)NP(=O)(O)Cc1ccccc1.
What is the InChIKey of 2-[[benzyl(hydroxy)phosphoryl]amino]-3-(oxolan-2-yl)propanoic acid?
The InChIKey is CBJSYRSTJDKJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20NO5P/c16-14(17)13(9-12-7-4-8-20-12)15-21(18,19)10-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H,16,17)(H2,15,18,19).
What are the key properties of 2-[[benzyl(hydroxy)phosphoryl]amino]-3-(oxolan-2-yl)propanoic acid?
2-[[benzyl(hydroxy)phosphoryl]amino]-3-(oxolan-2-yl)propanoic acid has a molecular weight of 313.29 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(hydroxy)phosphoryl]amino]-3-(oxolan-2-yl)propanoic acid is sourced from PubChem (CID 18472800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).