(2R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid

C14H19ClN2O3 — CID 79010517

IUPAC(2R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)N(C)Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-9(2)12(13(18)19)16-14(20)17(3)8-10-4-6-11(15)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,16,20)(H,18,19)/t12-/m1/s1
InChIKeyBVYGWZQEYAIDQA-GFCCVEGCSA-N
MW298.77 g/mol
LogP2.59
Rot. Bonds5

About (2R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid

(2R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid (PubChem CID 79010517) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is (2R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
PubChem CID79010517
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name(2R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)N(C)Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-9(2)12(13(18)19)16-14(20)17(3)8-10-4-6-11(15)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,16,20)(H,18,19)/t12-/m1/s1
InChIKeyBVYGWZQEYAIDQA-GFCCVEGCSA-N
XLogP2.59
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid
CID 104965970
2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid
CID 61415188
3-methyl-2-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]butanoic acid
CID 61411634
2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methoxybutanoic acid
CID 62480772
(2R)-2-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 79010506
2-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid
CID 61415366
2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 61416271
(2R)-2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 79010281
(2R)-2-[[(3-methoxyphenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 79009414
2-acetamido-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 78768765
3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231249
4-[[methyl(propan-2-ylcarbamoyl)amino]methyl]benzoic acid
CID 60977930

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid (CID 79010517) is (2R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)N(C)Cc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
The InChIKey is BVYGWZQEYAIDQA-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-9(2)12(13(18)19)16-14(20)17(3)8-10-4-6-11(15)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,16,20)(H,18,19)/t12-/m1/s1.
What are the key properties of (2R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
(2R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid has a molecular weight of 298.77 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 79010517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).