(2S)-2-[[(2S)-2,4-diamino-4-oxo-2-phenylmethoxycarbonylbutanoyl]amino]-3-phenylpropanoic acid

C21H23N3O6 — CID 70432982

IUPAC(2S)-2-[[(2S)-2,4-diamino-4-oxo-2-phenylmethoxycarbonylbutanoyl]amino]-3-phenylpropanoic acid
SMILESNC(=O)C[C@](N)(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C21H23N3O6/c22-17(25)12-21(23,20(29)30-13-15-9-5-2-6-10-15)19(28)24-16(18(26)27)11-14-7-3-1-4-8-14/h1-10,16H,11-13,23H2,(H2,22,25)(H,24,28)(H,26,27)/t16-,21-/m0/s1
InChIKeyNMTPYYGPDOBTCY-KKSFZXQISA-N
MW413.43 g/mol
LogP0.11
Rot. Bonds10

About (2S)-2-[[(2S)-2,4-diamino-4-oxo-2-phenylmethoxycarbonylbutanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2,4-diamino-4-oxo-2-phenylmethoxycarbonylbutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 70432982) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2,4-diamino-4-oxo-2-phenylmethoxycarbonylbutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2,4-diamino-4-oxo-2-phenylmethoxycarbonylbutanoyl]amino]-3-phenylpropanoic acid
PubChem CID70432982
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Name(2S)-2-[[(2S)-2,4-diamino-4-oxo-2-phenylmethoxycarbonylbutanoyl]amino]-3-phenylpropanoic acid
SMILESNC(=O)C[C@](N)(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C21H23N3O6/c22-17(25)12-21(23,20(29)30-13-15-9-5-2-6-10-15)19(28)24-16(18(26)27)11-14-7-3-1-4-8-14/h1-10,16H,11-13,23H2,(H2,22,25)(H,24,28)(H,26,27)/t16-,21-/m0/s1
InChIKeyNMTPYYGPDOBTCY-KKSFZXQISA-N
XLogP0.11
TPSA161.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(2-amino-2-methylpropanoyl)amino]-3-phenylpropanoic acid
CID 61265643
(2R)-2-[(2-amino-2-ethylbutanoyl)amino]-3-phenylpropanoic acid
CID 103868984
(2S)-2-[[(2R)-2,5-diamino-2-phenylmethoxycarbonylpentanoyl]amino]-3-(2,4-dihydroxyphenyl)propanoic acid
CID 90916420
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
3-(4-carbamoylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309263
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
(2R)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 6992405
(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18601092
(2R)-2-(phenylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid
CID 91872585
(2R)-2-(2-aminopentanoylamino)-3-phenylpropanoic acid
CID 103869019
(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953
benzyl 4-amino-2,2-dimethyl-4-oxobutanoate
CID 66875161

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2,4-diamino-4-oxo-2-phenylmethoxycarbonylbutanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2,4-diamino-4-oxo-2-phenylmethoxycarbonylbutanoyl]amino]-3-phenylpropanoic acid (CID 70432982) is (2S)-2-[[(2S)-2,4-diamino-4-oxo-2-phenylmethoxycarbonylbutanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2,4-diamino-4-oxo-2-phenylmethoxycarbonylbutanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2,4-diamino-4-oxo-2-phenylmethoxycarbonylbutanoyl]amino]-3-phenylpropanoic acid is NC(=O)C[C@](N)(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of (2S)-2-[[(2S)-2,4-diamino-4-oxo-2-phenylmethoxycarbonylbutanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is NMTPYYGPDOBTCY-KKSFZXQISA-N. The full InChI is InChI=1S/C21H23N3O6/c22-17(25)12-21(23,20(29)30-13-15-9-5-2-6-10-15)19(28)24-16(18(26)27)11-14-7-3-1-4-8-14/h1-10,16H,11-13,23H2,(H2,22,25)(H,24,28)(H,26,27)/t16-,21-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2,4-diamino-4-oxo-2-phenylmethoxycarbonylbutanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-2,4-diamino-4-oxo-2-phenylmethoxycarbonylbutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 413.43 g/mol, XLogP of 0.11, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2,4-diamino-4-oxo-2-phenylmethoxycarbonylbutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 70432982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).