(2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]-3-methylbutanoic acid

C17H26NO5P — CID 54377073

IUPAC(2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CP(=O)(O)CCCCc1ccccc1)C(=O)O
InChIInChI=1S/C17H26NO5P/c1-13(2)16(17(20)21)18-15(19)12-24(22,23)11-7-6-10-14-8-4-3-5-9-14/h3-5,8-9,13,16H,6-7,10-12H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/t16-/m0/s1
InChIKeyUXGQCBXSBHAKLK-INIZCTEOSA-N
MW355.37 g/mol
LogP2.51
Rot. Bonds10

About (2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]-3-methylbutanoic acid

(2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]-3-methylbutanoic acid (PubChem CID 54377073) has the molecular formula C17H26NO5P and a molecular weight of 355.37 g/mol. Its IUPAC name is (2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]-3-methylbutanoic acid
PubChem CID54377073
Molecular FormulaC17H26NO5P
Molecular Weight355.37 g/mol
Exact Mass355.15
IUPAC Name(2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CP(=O)(O)CCCCc1ccccc1)C(=O)O
InChIInChI=1S/C17H26NO5P/c1-13(2)16(17(20)21)18-15(19)12-24(22,23)11-7-6-10-14-8-4-3-5-9-14/h3-5,8-9,13,16H,6-7,10-12H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/t16-/m0/s1
InChIKeyUXGQCBXSBHAKLK-INIZCTEOSA-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]-4-methylpentanoic acid
CID 54482979
(2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]hexanoic acid
CID 54148828
[2-oxo-2-[[(2S)-1-oxo-1-phenoxypropan-2-yl]amino]ethyl]-(4-phenylbutyl)phosphinic acid
CID 57279803
(2S)-3-methyl-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]butanoic acid
CID 40551618
3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoic acid
CID 5149828
2-[(2-benzylsulfanylacetyl)amino]-3-methylbutanoic acid
CID 43091556
(2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoic acid
CID 11054996
(2S)-2-[4-(4-methoxyphenyl)butanoylamino]-3-methylbutanoic acid
CID 94966651
7-phenyl-2-propan-2-ylheptanoic acid
CID 15660880
2-[4-(furan-2-carbonylamino)butanoylamino]-3-methylbutanoic acid
CID 43353978
disodium;hydride;(2S)-2-(N-[2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]-3-methylbutanoyl]-4-phenylanilino)propanoic acid
CID 173314531
3-[hydroxy(2-phenylethyl)phosphoryl]-2-methylpropanoic acid
CID 46213969

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]-3-methylbutanoic acid (CID 54377073) is (2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)CP(=O)(O)CCCCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]-3-methylbutanoic acid?
The InChIKey is UXGQCBXSBHAKLK-INIZCTEOSA-N. The full InChI is InChI=1S/C17H26NO5P/c1-13(2)16(17(20)21)18-15(19)12-24(22,23)11-7-6-10-14-8-4-3-5-9-14/h3-5,8-9,13,16H,6-7,10-12H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/t16-/m0/s1.
What are the key properties of (2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]-3-methylbutanoic acid?
(2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]-3-methylbutanoic 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-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 54377073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).