(2S)-2-[(2-diazo-3,3,3-trifluoropropanoyl)amino]-3-phenylpropanoic acid

C12H10F3N3O3 — CID 102426838

IUPAC(2S)-2-[(2-diazo-3,3,3-trifluoropropanoyl)amino]-3-phenylpropanoic acid
SMILES[N-]=[N+]=C(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(F)(F)F
InChIInChI=1S/C12H10F3N3O3/c13-12(14,15)9(18-16)10(19)17-8(11(20)21)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,17,19)(H,20,21)/t8-/m0/s1
InChIKeyNKINYIAWLPEJAS-QMMMGPOBSA-N
MW301.22 g/mol
LogP1.03
Rot. Bonds5

About (2S)-2-[(2-diazo-3,3,3-trifluoropropanoyl)amino]-3-phenylpropanoic acid

(2S)-2-[(2-diazo-3,3,3-trifluoropropanoyl)amino]-3-phenylpropanoic acid (PubChem CID 102426838) has the molecular formula C12H10F3N3O3 and a molecular weight of 301.22 g/mol. Its IUPAC name is (2S)-2-[(2-diazo-3,3,3-trifluoropropanoyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-diazo-3,3,3-trifluoropropanoyl)amino]-3-phenylpropanoic acid
PubChem CID102426838
Molecular FormulaC12H10F3N3O3
Molecular Weight301.22 g/mol
Exact Mass301.07
IUPAC Name(2S)-2-[(2-diazo-3,3,3-trifluoropropanoyl)amino]-3-phenylpropanoic acid
SMILES[N-]=[N+]=C(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(F)(F)F
InChIInChI=1S/C12H10F3N3O3/c13-12(14,15)9(18-16)10(19)17-8(11(20)21)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,17,19)(H,20,21)/t8-/m0/s1
InChIKeyNKINYIAWLPEJAS-QMMMGPOBSA-N
XLogP1.03
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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CID 60706861
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CID 54566496
2-[(2,2-difluoro-3-methoxypropanoyl)amino]-3-phenylpropanoic acid
CID 167835410
2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoic acid
CID 72975437
(2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoic acid
CID 11473902
(2S)-2-(2-chloroiminopropanoylamino)-3-phenylpropanoic acid
CID 71348421
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
2-amino-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
CID 171324517
(2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid
CID 70442166
3-phenyl-2-(trifluoromethoxyamino)propanoic acid
CID 87603238
N-(4-chloro-3-oxo-1-phenylbutan-2-yl)-2,2,2-trifluoroacetamide
CID 75966680
(2S)-3-phenyl-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetyl]amino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-diazo-3,3,3-trifluoropropanoyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(2-diazo-3,3,3-trifluoropropanoyl)amino]-3-phenylpropanoic acid (CID 102426838) is (2S)-2-[(2-diazo-3,3,3-trifluoropropanoyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(2-diazo-3,3,3-trifluoropropanoyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(2-diazo-3,3,3-trifluoropropanoyl)amino]-3-phenylpropanoic acid is [N-]=[N+]=C(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(F)(F)F.
What is the InChIKey of (2S)-2-[(2-diazo-3,3,3-trifluoropropanoyl)amino]-3-phenylpropanoic acid?
The InChIKey is NKINYIAWLPEJAS-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H10F3N3O3/c13-12(14,15)9(18-16)10(19)17-8(11(20)21)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,17,19)(H,20,21)/t8-/m0/s1.
What are the key properties of (2S)-2-[(2-diazo-3,3,3-trifluoropropanoyl)amino]-3-phenylpropanoic acid?
(2S)-2-[(2-diazo-3,3,3-trifluoropropanoyl)amino]-3-phenylpropanoic acid has a molecular weight of 301.22 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-diazo-3,3,3-trifluoropropanoyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 102426838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).