(2S)-2-[[(2S)-2-[[[(1R)-1-amino-2-phenylethyl]-hydroxyphosphoryl]methyl]-4-methylpentanoyl]amino]-3-phenylpropanoic acid

C24H33N2O5P — CID 10530511

IUPAC(2S)-2-[[(2S)-2-[[[(1R)-1-amino-2-phenylethyl]-hydroxyphosphoryl]methyl]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)C[C@H](CP(=O)(O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H33N2O5P/c1-17(2)13-20(16-32(30,31)22(25)15-19-11-7-4-8-12-19)23(27)26-21(24(28)29)14-18-9-5-3-6-10-18/h3-12,17,20-22H,13-16,25H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)/t20-,21+,22-/m1/s1
InChIKeyLODXGPQGMCHDQW-BHIFYINESA-N
MW460.51 g/mol
LogP3.26
Rot. Bonds12

About (2S)-2-[[(2S)-2-[[[(1R)-1-amino-2-phenylethyl]-hydroxyphosphoryl]methyl]-4-methylpentanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[[[(1R)-1-amino-2-phenylethyl]-hydroxyphosphoryl]methyl]-4-methylpentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 10530511) has the molecular formula C24H33N2O5P and a molecular weight of 460.51 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[[(1R)-1-amino-2-phenylethyl]-hydroxyphosphoryl]methyl]-4-methylpentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[[(1R)-1-amino-2-phenylethyl]-hydroxyphosphoryl]methyl]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
PubChem CID10530511
Molecular FormulaC24H33N2O5P
Molecular Weight460.51 g/mol
Exact Mass460.21
IUPAC Name(2S)-2-[[(2S)-2-[[[(1R)-1-amino-2-phenylethyl]-hydroxyphosphoryl]methyl]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)C[C@H](CP(=O)(O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H33N2O5P/c1-17(2)13-20(16-32(30,31)22(25)15-19-11-7-4-8-12-19)23(27)26-21(24(28)29)14-18-9-5-3-6-10-18/h3-12,17,20-22H,13-16,25H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)/t20-,21+,22-/m1/s1
InChIKeyLODXGPQGMCHDQW-BHIFYINESA-N
XLogP3.26
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.26
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
N-Acetyl-L-phenylalanine
CID 74839
Fosinoprilat
CID 62956
Afalanine
CID 2000
L-Phenylalanyl-L-phenylalanine
CID 6993090
Sch 32615
CID 5486715
Leu-phe
CID 6992310
Val-Phe
CID 6993120
L-Phenylalanyl-L-leucine
CID 76808
2-{[4-(Methylethyl)cyclohexyl]carbonylamino}-3-phenylpropanoic acid
CID 4443
N-oleoyl phenylalanine
CID 52922059
Phenylacetyl-L-phenylalanine
CID 47579

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[[(1R)-1-amino-2-phenylethyl]-hydroxyphosphoryl]methyl]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[[(1R)-1-amino-2-phenylethyl]-hydroxyphosphoryl]methyl]-4-methylpentanoyl]amino]-3-phenylpropanoic acid (CID 10530511) is (2S)-2-[[(2S)-2-[[[(1R)-1-amino-2-phenylethyl]-hydroxyphosphoryl]methyl]-4-methylpentanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[[(1R)-1-amino-2-phenylethyl]-hydroxyphosphoryl]methyl]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[[(1R)-1-amino-2-phenylethyl]-hydroxyphosphoryl]methyl]-4-methylpentanoyl]amino]-3-phenylpropanoic acid is CC(C)C[C@H](CP(=O)(O)[C@@H](N)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]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is LODXGPQGMCHDQW-BHIFYINESA-N. The full InChI is InChI=1S/C24H33N2O5P/c1-17(2)13-20(16-32(30,31)22(25)15-19-11-7-4-8-12-19)23(27)26-21(24(28)29)14-18-9-5-3-6-10-18/h3-12,17,20-22H,13-16,25H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)/t20-,21+,22-/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[[(1R)-1-amino-2-phenylethyl]-hydroxyphosphoryl]methyl]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-2-[[[(1R)-1-amino-2-phenylethyl]-hydroxyphosphoryl]methyl]-4-methylpentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 460.51 g/mol, XLogP of 3.26, 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]-4-methylpentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10530511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).