(2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid

C21H27N2O5P — CID 5478838

IUPAC(2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)C(Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)[C@H](C)N)C(=O)O
InChIInChI=1S/C21H27N2O5P/c1-14(21(25)26)23-20(24)19(13-29(27,28)15(2)22)12-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,14-15,19H,12-13,22H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)/t14-,15+,19?/m0/s1
InChIKeyCWJPVKSBGVPXRD-FPHLKLNRSA-N
MW418.43 g/mol
LogP2.68
Rot. Bonds9

About (2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid (PubChem CID 5478838) has the molecular formula C21H27N2O5P and a molecular weight of 418.43 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
PubChem CID5478838
Molecular FormulaC21H27N2O5P
Molecular Weight418.43 g/mol
Exact Mass418.17
IUPAC Name(2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)C(Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)[C@H](C)N)C(=O)O
InChIInChI=1S/C21H27N2O5P/c1-14(21(25)26)23-20(24)19(13-29(27,28)15(2)22)12-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,14-15,19H,12-13,22H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)/t14-,15+,19?/m0/s1
InChIKeyCWJPVKSBGVPXRD-FPHLKLNRSA-N
XLogP2.68
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid with MolForge

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Related Compounds

Nateglinide
CID 5311309
2-{[4-(Methylethyl)cyclohexyl]carbonylamino}-3-phenylpropanoic acid
CID 4443
ent-Nateglinide
CID 60026
Cgs-24592
CID 189858
N-{(2S)-3-[(1R)-1-aminoethyl](hydroxy)phosphoryl-2-benzylpropanoyl}-L-phenylalanine
CID 10601417
(2S)-2-benzyl-3-{[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidin-2-yl](hydroxy)phosphoryl}propanoic acid
CID 24827312
(2s)-2-{[(R)-{(1r)-1-[(N-Acetyl-L-Leucyl)amino]ethyl}(Hydroxy)phosphoryl]methyl}-4-Phenylbutanoic Acid
CID 112499885
(2s)-3-[(R)-{(1r)-1-[(N-Acetyl-L-Leucyl)amino]-2-Phenylethyl}(Hydroxy)phosphoryl]-2-Benzylpropanoic Acid
CID 112499887
EF-6265
CID 9888695
N-acetyl-L-phenylalanyl-4-(difluoro(phosphono)methyl)-L-phenylalaninamide
CID 9547919
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 9810515
2-Benzyl-3-{[1-(2-acetamido-4-methylpentanamido)-2-phenylethyl](hydroxy)phosphoryl}propanoic acid
CID 24776232

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid (CID 5478838) is (2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid is C[C@H](NC(=O)C(Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)[C@H](C)N)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid?
The InChIKey is CWJPVKSBGVPXRD-FPHLKLNRSA-N. The full InChI is InChI=1S/C21H27N2O5P/c1-14(21(25)26)23-20(24)19(13-29(27,28)15(2)22)12-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,14-15,19H,12-13,22H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)/t14-,15+,19?/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid has a molecular weight of 418.43 g/mol, XLogP of 2.68, 9 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-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 5478838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).