(2S)-2-[[(2S)-1-(2,3-dihydro-1H-tetrazol-5-ylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]propanoic acid

C19H22N6O3 — CID 58280532

IUPAC(2S)-2-[[(2S)-1-(2,3-dihydro-1H-tetrazol-5-ylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]propanoic acid
SMILESC[C@H](N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NC1=NNNN1)C(=O)O
InChIInChI=1S/C19H22N6O3/c1-12(18(27)28)20-16(17(26)21-19-22-24-25-23-19)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14/h2-10,12,16,20,24-25H,11H2,1H3,(H,27,28)(H2,21,22,23,26)/t12-,16-/m0/s1
InChIKeyFBGDBZRYMVLGTB-LRDDRELGSA-N
MW382.42 g/mol
LogP0.33
Rot. Bonds7

About (2S)-2-[[(2S)-1-(2,3-dihydro-1H-tetrazol-5-ylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]propanoic acid

(2S)-2-[[(2S)-1-(2,3-dihydro-1H-tetrazol-5-ylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]propanoic acid (PubChem CID 58280532) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(2,3-dihydro-1H-tetrazol-5-ylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-(2,3-dihydro-1H-tetrazol-5-ylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]propanoic acid
PubChem CID58280532
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Name(2S)-2-[[(2S)-1-(2,3-dihydro-1H-tetrazol-5-ylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]propanoic acid
SMILESC[C@H](N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NC1=NNNN1)C(=O)O
InChIInChI=1S/C19H22N6O3/c1-12(18(27)28)20-16(17(26)21-19-22-24-25-23-19)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14/h2-10,12,16,20,24-25H,11H2,1H3,(H,27,28)(H2,21,22,23,26)/t12-,16-/m0/s1
InChIKeyFBGDBZRYMVLGTB-LRDDRELGSA-N
XLogP0.33
TPSA126.88 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.42
LogP ≤ 50.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2S)-1-(2,3-dihydro-1H-tetrazol-5-ylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[3-[4-(3-chlorophenyl)phenyl]-1-(2,3-dihydro-1H-tetrazol-5-ylamino)-1-oxopropan-2-yl]amino]butanoic acid
CID 149246918
2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid
CID 155261941
(2S)-2-[[3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoic acid
CID 53238909
2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-[(3-oxo-1,2-oxazol-5-yl)amino]propan-2-yl]amino]propanoic acid
CID 90071900
2-(2-methylpropanoylamino)-3-(4-phenylphenyl)propanoic acid
CID 46842238
2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]propanoic acid
CID 14036499
(2S)-N-[4-(1,3-oxazol-5-yl)phenyl]-3-phenyl-2-(propan-2-ylamino)propanamide
CID 126517027
(2S)-2-[[(2R)-2-[formyl(hydroxy)amino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 165152539
(2S)-2-[[(2S)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 175824879
(2S)-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 25033280
3-methyl-2-[(4-phenylphenyl)methyl]butanoic acid
CID 116930683
(3S)-3-(methylamino)-4-(4-phenylphenyl)butan-2-one
CID 59048252

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(2,3-dihydro-1H-tetrazol-5-ylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-(2,3-dihydro-1H-tetrazol-5-ylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]propanoic acid (CID 58280532) is (2S)-2-[[(2S)-1-(2,3-dihydro-1H-tetrazol-5-ylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-(2,3-dihydro-1H-tetrazol-5-ylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-(2,3-dihydro-1H-tetrazol-5-ylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]propanoic acid is C[C@H](N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NC1=NNNN1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-(2,3-dihydro-1H-tetrazol-5-ylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]propanoic acid?
The InChIKey is FBGDBZRYMVLGTB-LRDDRELGSA-N. The full InChI is InChI=1S/C19H22N6O3/c1-12(18(27)28)20-16(17(26)21-19-22-24-25-23-19)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14/h2-10,12,16,20,24-25H,11H2,1H3,(H,27,28)(H2,21,22,23,26)/t12-,16-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-(2,3-dihydro-1H-tetrazol-5-ylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]propanoic acid?
(2S)-2-[[(2S)-1-(2,3-dihydro-1H-tetrazol-5-ylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]propanoic acid has a molecular weight of 382.42 g/mol, XLogP of 0.33, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-(2,3-dihydro-1H-tetrazol-5-ylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]propanoic acid is sourced from PubChem (CID 58280532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).