(2S)-2-[[2-benzyl-3-[butyl(hydroxy)phosphoryl]propanoyl]amino]propanoic acid

C17H26NO5P — CID 70445902

IUPAC(2S)-2-[[2-benzyl-3-[butyl(hydroxy)phosphoryl]propanoyl]amino]propanoic acid
SMILESCCCCP(=O)(O)CC(Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C17H26NO5P/c1-3-4-10-24(22,23)12-15(11-14-8-6-5-7-9-14)16(19)18-13(2)17(20)21/h5-9,13,15H,3-4,10-12H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/t13-,15?/m0/s1
InChIKeyHLHITGZGYPQYEX-CFMCSPIPSA-N
MW355.37 g/mol
LogP2.51
Rot. Bonds10

About (2S)-2-[[2-benzyl-3-[butyl(hydroxy)phosphoryl]propanoyl]amino]propanoic acid

(2S)-2-[[2-benzyl-3-[butyl(hydroxy)phosphoryl]propanoyl]amino]propanoic acid (PubChem CID 70445902) has the molecular formula C17H26NO5P and a molecular weight of 355.37 g/mol. Its IUPAC name is (2S)-2-[[2-benzyl-3-[butyl(hydroxy)phosphoryl]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-benzyl-3-[butyl(hydroxy)phosphoryl]propanoyl]amino]propanoic acid
PubChem CID70445902
Molecular FormulaC17H26NO5P
Molecular Weight355.37 g/mol
Exact Mass355.15
IUPAC Name(2S)-2-[[2-benzyl-3-[butyl(hydroxy)phosphoryl]propanoyl]amino]propanoic acid
SMILESCCCCP(=O)(O)CC(Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C17H26NO5P/c1-3-4-10-24(22,23)12-15(11-14-8-6-5-7-9-14)16(19)18-13(2)17(20)21/h5-9,13,15H,3-4,10-12H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/t13-,15?/m0/s1
InChIKeyHLHITGZGYPQYEX-CFMCSPIPSA-N
XLogP2.51
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 52.51
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-[[2-benzyl-3-[butyl(hydroxy)phosphoryl]propanoyl]amino]propanoic acid
CID 70445901
(2S)-2-[[(2S)-2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]hexanoic acid
CID 135369937
(2S,3S)-2-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-methylpentanoic acid
CID 166751515
(2S)-2-[[(2R)-2-[[hydroxy-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 70145485
4-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid
CID 129195923
(2S)-2-[[(2S)-2-[di(propan-2-yloxy)phosphorylamino]-3-phenylpropanoyl]amino]propanoic acid
CID 10916375
2-benzyldodecanoic acid
CID 14250629
[(1R)-1-[[(2S)-2-benzyl-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]propyl]azanium bromide
CID 10649442
2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]propanoic acid
CID 18223062
(2S)-2-[[(2R)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 122406305
N-butyl-2-methyl-3-phenylpropanamide
CID 70830385
2-benzyl-N-[5-(propan-2-ylamino)pentyl]butanamide
CID 123901383

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-benzyl-3-[butyl(hydroxy)phosphoryl]propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-benzyl-3-[butyl(hydroxy)phosphoryl]propanoyl]amino]propanoic acid (CID 70445902) is (2S)-2-[[2-benzyl-3-[butyl(hydroxy)phosphoryl]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-benzyl-3-[butyl(hydroxy)phosphoryl]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-benzyl-3-[butyl(hydroxy)phosphoryl]propanoyl]amino]propanoic acid is CCCCP(=O)(O)CC(Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-benzyl-3-[butyl(hydroxy)phosphoryl]propanoyl]amino]propanoic acid?
The InChIKey is HLHITGZGYPQYEX-CFMCSPIPSA-N. The full InChI is InChI=1S/C17H26NO5P/c1-3-4-10-24(22,23)12-15(11-14-8-6-5-7-9-14)16(19)18-13(2)17(20)21/h5-9,13,15H,3-4,10-12H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/t13-,15?/m0/s1.
What are the key properties of (2S)-2-[[2-benzyl-3-[butyl(hydroxy)phosphoryl]propanoyl]amino]propanoic acid?
(2S)-2-[[2-benzyl-3-[butyl(hydroxy)phosphoryl]propanoyl]amino]propanoic acid has a molecular weight of 355.37 g/mol, XLogP of 2.51, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-benzyl-3-[butyl(hydroxy)phosphoryl]propanoyl]amino]propanoic acid is sourced from PubChem (CID 70445902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).