(2R,4S)-2-methyl-5-(4-phenylphenyl)-4-[[2-(2H-tetrazol-5-yl)acetyl]amino]pentanoic acid

C21H23N5O3 — CID 59608320

IUPAC(2R,4S)-2-methyl-5-(4-phenylphenyl)-4-[[2-(2H-tetrazol-5-yl)acetyl]amino]pentanoic acid
SMILESC[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)Cc1nn[nH]n1)C(=O)O
InChIInChI=1S/C21H23N5O3/c1-14(21(28)29)11-18(22-20(27)13-19-23-25-26-24-19)12-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-10,14,18H,11-13H2,1H3,(H,22,27)(H,28,29)(H,23,24,25,26)/t14-,18+/m1/s1
InChIKeyIIZJRPPNLDBWIQ-KDOFPFPSSA-N
MW393.45 g/mol
LogP2.25
Rot. Bonds9

About (2R,4S)-2-methyl-5-(4-phenylphenyl)-4-[[2-(2H-tetrazol-5-yl)acetyl]amino]pentanoic acid

(2R,4S)-2-methyl-5-(4-phenylphenyl)-4-[[2-(2H-tetrazol-5-yl)acetyl]amino]pentanoic acid (PubChem CID 59608320) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is (2R,4S)-2-methyl-5-(4-phenylphenyl)-4-[[2-(2H-tetrazol-5-yl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R,4S)-2-methyl-5-(4-phenylphenyl)-4-[[2-(2H-tetrazol-5-yl)acetyl]amino]pentanoic acid
PubChem CID59608320
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name(2R,4S)-2-methyl-5-(4-phenylphenyl)-4-[[2-(2H-tetrazol-5-yl)acetyl]amino]pentanoic acid
SMILESC[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)Cc1nn[nH]n1)C(=O)O
InChIInChI=1S/C21H23N5O3/c1-14(21(28)29)11-18(22-20(27)13-19-23-25-26-24-19)12-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-10,14,18H,11-13H2,1H3,(H,22,27)(H,28,29)(H,23,24,25,26)/t14-,18+/m1/s1
InChIKeyIIZJRPPNLDBWIQ-KDOFPFPSSA-N
XLogP2.25
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-(3-carboxypropanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 59318462
(2R)-4-[(3-carboxy-3-methylbutanoyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 126724250
(2R)-4-[3-(1H-indol-3-yl)propanoylamino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 126724231
(2R,4S)-2-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)amino]-5-(4-phenylphenyl)pentanoic acid
CID 135973209
3-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
CID 59608270
5-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]thiophene-2-carboxylic acid
CID 59608190
(2R)-2-methyl-5-(4-phenylphenyl)-4-(pyrimidine-5-carbonylamino)pentanoic acid
CID 126724309
(2R,4S)-4-(1H-imidazole-2-carbonylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 59608323
(2R,4S)-2-methyl-5-(4-phenylphenyl)-4-(1H-1,2,4-triazole-5-carbonylamino)pentanoic acid
CID 59608109
(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 58027482
(2R,4S)-2-methyl-5-(4-phenylphenyl)-4-(pyridazine-4-carbonylamino)pentanoic acid
CID 59608201
(2R,4S)-4-[[4-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-4-oxobutanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 139368417

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-methyl-5-(4-phenylphenyl)-4-[[2-(2H-tetrazol-5-yl)acetyl]amino]pentanoic acid?
The IUPAC name of (2R,4S)-2-methyl-5-(4-phenylphenyl)-4-[[2-(2H-tetrazol-5-yl)acetyl]amino]pentanoic acid (CID 59608320) is (2R,4S)-2-methyl-5-(4-phenylphenyl)-4-[[2-(2H-tetrazol-5-yl)acetyl]amino]pentanoic acid.
What is the SMILES notation for (2R,4S)-2-methyl-5-(4-phenylphenyl)-4-[[2-(2H-tetrazol-5-yl)acetyl]amino]pentanoic acid?
The canonical SMILES for (2R,4S)-2-methyl-5-(4-phenylphenyl)-4-[[2-(2H-tetrazol-5-yl)acetyl]amino]pentanoic acid is C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)Cc1nn[nH]n1)C(=O)O.
What is the InChIKey of (2R,4S)-2-methyl-5-(4-phenylphenyl)-4-[[2-(2H-tetrazol-5-yl)acetyl]amino]pentanoic acid?
The InChIKey is IIZJRPPNLDBWIQ-KDOFPFPSSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-14(21(28)29)11-18(22-20(27)13-19-23-25-26-24-19)12-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-10,14,18H,11-13H2,1H3,(H,22,27)(H,28,29)(H,23,24,25,26)/t14-,18+/m1/s1.
What are the key properties of (2R,4S)-2-methyl-5-(4-phenylphenyl)-4-[[2-(2H-tetrazol-5-yl)acetyl]amino]pentanoic acid?
(2R,4S)-2-methyl-5-(4-phenylphenyl)-4-[[2-(2H-tetrazol-5-yl)acetyl]amino]pentanoic acid has a molecular weight of 393.45 g/mol, XLogP of 2.25, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-methyl-5-(4-phenylphenyl)-4-[[2-(2H-tetrazol-5-yl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 59608320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).