(2S)-2-[[(2S)-2-[[[(1R)-1-amino-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

C27H31N2O5P — CID 5289194

IUPAC(2S)-2-[[(2S)-2-[[[(1R)-1-amino-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILESN[C@@H](Cc1ccccc1)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C27H31N2O5P/c28-25(18-22-14-8-3-9-15-22)35(33,34)19-23(16-20-10-4-1-5-11-20)26(30)29-24(27(31)32)17-21-12-6-2-7-13-21/h1-15,23-25H,16-19,28H2,(H,29,30)(H,31,32)(H,33,34)/t23-,24+,25-/m1/s1
InChIKeyXNPYGVCNHOXQRJ-DSNGMDLFSA-N
MW494.53 g/mol
LogP3.46
Rot. Bonds12

About (2S)-2-[[(2S)-2-[[[(1R)-1-amino-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[[[(1R)-1-amino-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 5289194) has the molecular formula C27H31N2O5P and a molecular weight of 494.53 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[[(1R)-1-amino-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[[(1R)-1-amino-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
PubChem CID5289194
Molecular FormulaC27H31N2O5P
Molecular Weight494.53 g/mol
Exact Mass494.20
IUPAC Name(2S)-2-[[(2S)-2-[[[(1R)-1-amino-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILESN[C@@H](Cc1ccccc1)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C27H31N2O5P/c28-25(18-22-14-8-3-9-15-22)35(33,34)19-23(16-20-10-4-1-5-11-20)26(30)29-24(27(31)32)17-21-12-6-2-7-13-21/h1-15,23-25H,16-19,28H2,(H,29,30)(H,31,32)(H,33,34)/t23-,24+,25-/m1/s1
InChIKeyXNPYGVCNHOXQRJ-DSNGMDLFSA-N
XLogP3.46
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Nateglinide
CID 5311309
L-Phenylalanyl-L-phenylalanine
CID 6993090
Sch 32615
CID 5486715
2-{[4-(Methylethyl)cyclohexyl]carbonylamino}-3-phenylpropanoic acid
CID 4443
Phenylacetyl-L-phenylalanine
CID 47579
ent-Nateglinide
CID 60026
Cgs-24592
CID 189858
N-(3-((1-Aminoethyl)(Hydroxy)Phosphoryl)-2-(1,1'-Biphenyl-4-Ylmethyl)Propanoyl)Alanine
CID 5478838
N-{(2S)-3-[(1R)-1-aminoethyl](hydroxy)phosphoryl-2-benzylpropanoyl}-L-phenylalanine
CID 10601417
Sepiwhite
CID 10308702
Phenylalanylphenylalanine
CID 65104
(2S)-2-benzyl-3-{[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidin-2-yl](hydroxy)phosphoryl}propanoic acid
CID 24827312

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[[(1R)-1-amino-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[[(1R)-1-amino-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (CID 5289194) is (2S)-2-[[(2S)-2-[[[(1R)-1-amino-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[[(1R)-1-amino-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[[(1R)-1-amino-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is N[C@@H](Cc1ccccc1)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[[(1R)-1-amino-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is XNPYGVCNHOXQRJ-DSNGMDLFSA-N. The full InChI is InChI=1S/C27H31N2O5P/c28-25(18-22-14-8-3-9-15-22)35(33,34)19-23(16-20-10-4-1-5-11-20)26(30)29-24(27(31)32)17-21-12-6-2-7-13-21/h1-15,23-25H,16-19,28H2,(H,29,30)(H,31,32)(H,33,34)/t23-,24+,25-/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[[(1R)-1-amino-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-2-[[[(1R)-1-amino-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 494.53 g/mol, XLogP of 3.46, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[[(1R)-1-amino-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 5289194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).