(2R)-2-[[[(2R)-2-acetamidopropanoyl]amino]methyl]-3-(4-methylphenyl)propanoic acid

C16H22N2O4 — CID 97070336

IUPAC(2R)-2-[[[(2R)-2-acetamidopropanoyl]amino]methyl]-3-(4-methylphenyl)propanoic acid
SMILESCC(=O)N[C@H](C)C(=O)NC[C@@H](Cc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C16H22N2O4/c1-10-4-6-13(7-5-10)8-14(16(21)22)9-17-15(20)11(2)18-12(3)19/h4-7,11,14H,8-9H2,1-3H3,(H,17,20)(H,18,19)(H,21,22)/t11-,14-/m1/s1
InChIKeyRJJOIOJOGVQKAP-BXUZGUMPSA-N
MW306.36 g/mol
LogP0.88
Rot. Bonds7

About (2R)-2-[[[(2R)-2-acetamidopropanoyl]amino]methyl]-3-(4-methylphenyl)propanoic acid

(2R)-2-[[[(2R)-2-acetamidopropanoyl]amino]methyl]-3-(4-methylphenyl)propanoic acid (PubChem CID 97070336) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is (2R)-2-[[[(2R)-2-acetamidopropanoyl]amino]methyl]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[[(2R)-2-acetamidopropanoyl]amino]methyl]-3-(4-methylphenyl)propanoic acid
PubChem CID97070336
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name(2R)-2-[[[(2R)-2-acetamidopropanoyl]amino]methyl]-3-(4-methylphenyl)propanoic acid
SMILESCC(=O)N[C@H](C)C(=O)NC[C@@H](Cc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C16H22N2O4/c1-10-4-6-13(7-5-10)8-14(16(21)22)9-17-15(20)11(2)18-12(3)19/h4-7,11,14H,8-9H2,1-3H3,(H,17,20)(H,18,19)(H,21,22)/t11-,14-/m1/s1
InChIKeyRJJOIOJOGVQKAP-BXUZGUMPSA-N
XLogP0.88
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-acetamidopropanoylamino)methyl]-3-phenylpropanoic acid
CID 119234020
2-[(3-methylbut-2-enoylamino)methyl]-3-(4-methylphenyl)propanoic acid
CID 75495627
2-benzyl-3-[2-(2,2-dimethylpropanoylamino)propanoylamino]propanoic acid
CID 119233396
4-methyl-2-[[[2-methyl-3-(4-methylphenyl)propanoyl]amino]methyl]pentanoic acid
CID 120688017
2-benzyl-3-[[2-(4-methylphenyl)acetyl]amino]propanoic acid
CID 119234039
2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
2-benzyl-3-[(2,4-dimethylbenzoyl)amino]propanoic acid
CID 119233647
2-benzyl-3-[2-(furan-3-carbonylamino)propanoylamino]propanoic acid
CID 119233505
2-benzyl-3-[2-(3-methylphenoxy)propanoylamino]propanoic acid
CID 119233945
2-(iodomethyl)-3-(4-methylphenyl)propanoic acid
CID 11779777
2-acetamido-N-[(2,4-dimethylphenyl)methyl]propanamide
CID 75871769
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 167024634

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[[(2R)-2-acetamidopropanoyl]amino]methyl]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of (2R)-2-[[[(2R)-2-acetamidopropanoyl]amino]methyl]-3-(4-methylphenyl)propanoic acid (CID 97070336) is (2R)-2-[[[(2R)-2-acetamidopropanoyl]amino]methyl]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-[[[(2R)-2-acetamidopropanoyl]amino]methyl]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for (2R)-2-[[[(2R)-2-acetamidopropanoyl]amino]methyl]-3-(4-methylphenyl)propanoic acid is CC(=O)N[C@H](C)C(=O)NC[C@@H](Cc1ccc(C)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[[(2R)-2-acetamidopropanoyl]amino]methyl]-3-(4-methylphenyl)propanoic acid?
The InChIKey is RJJOIOJOGVQKAP-BXUZGUMPSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-10-4-6-13(7-5-10)8-14(16(21)22)9-17-15(20)11(2)18-12(3)19/h4-7,11,14H,8-9H2,1-3H3,(H,17,20)(H,18,19)(H,21,22)/t11-,14-/m1/s1.
What are the key properties of (2R)-2-[[[(2R)-2-acetamidopropanoyl]amino]methyl]-3-(4-methylphenyl)propanoic acid?
(2R)-2-[[[(2R)-2-acetamidopropanoyl]amino]methyl]-3-(4-methylphenyl)propanoic acid has a molecular weight of 306.36 g/mol, XLogP of 0.88, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[[(2R)-2-acetamidopropanoyl]amino]methyl]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 97070336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).