(2R)-2-[[benzyl(ethyl)carbamoyl]amino]-3-methylbutanoic acid

C15H22N2O3 — CID 79010087

IUPAC(2R)-2-[[benzyl(ethyl)carbamoyl]amino]-3-methylbutanoic acid
SMILESCCN(Cc1ccccc1)C(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C15H22N2O3/c1-4-17(10-12-8-6-5-7-9-12)15(20)16-13(11(2)3)14(18)19/h5-9,11,13H,4,10H2,1-3H3,(H,16,20)(H,18,19)/t13-/m1/s1
InChIKeyIVARMNVSCJCYLD-CYBMUJFWSA-N
MW278.35 g/mol
LogP2.33
Rot. Bonds6

About (2R)-2-[[benzyl(ethyl)carbamoyl]amino]-3-methylbutanoic acid

(2R)-2-[[benzyl(ethyl)carbamoyl]amino]-3-methylbutanoic acid (PubChem CID 79010087) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2R)-2-[[benzyl(ethyl)carbamoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[benzyl(ethyl)carbamoyl]amino]-3-methylbutanoic acid
PubChem CID79010087
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(2R)-2-[[benzyl(ethyl)carbamoyl]amino]-3-methylbutanoic acid
SMILESCCN(Cc1ccccc1)C(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C15H22N2O3/c1-4-17(10-12-8-6-5-7-9-12)15(20)16-13(11(2)3)14(18)19/h5-9,11,13H,4,10H2,1-3H3,(H,16,20)(H,18,19)/t13-/m1/s1
InChIKeyIVARMNVSCJCYLD-CYBMUJFWSA-N
XLogP2.33
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-[[benzyl(ethyl)carbamoyl]amino]hexanoic acid
CID 82846735
1,1-dibenzyl-3-propan-2-ylurea
CID 23988482
N-[benzyl(ethyl)carbamoyl]-2-chloropropanamide
CID 43328921
N,N'-dibenzyl-N,N'-diethylpropanediamide
CID 2392254
(2S)-2-[[ethyl(2-ethylbutyl)carbamoyl]amino]-3-methylbutanoic acid
CID 61438075
N'-benzyl-N'-ethyl-N-propan-2-ylpropanediamide
CID 108940808
N,N'-dibenzyl-N,N'-diethyloxamide
CID 3417048
1-benzyl-1-ethyl-3-(2-propan-2-ylphenyl)urea
CID 108989019
2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-methylbutanoic acid
CID 22722978
(2R)-2-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-3-methylbutanoic acid
CID 79010051
(2S)-3-methyl-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]butanoic acid
CID 40551618
2-[[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]amino]-3-methylbutanoic acid
CID 61449918

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[benzyl(ethyl)carbamoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[benzyl(ethyl)carbamoyl]amino]-3-methylbutanoic acid (CID 79010087) is (2R)-2-[[benzyl(ethyl)carbamoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[benzyl(ethyl)carbamoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[benzyl(ethyl)carbamoyl]amino]-3-methylbutanoic acid is CCN(Cc1ccccc1)C(=O)N[C@@H](C(=O)O)C(C)C.
What is the InChIKey of (2R)-2-[[benzyl(ethyl)carbamoyl]amino]-3-methylbutanoic acid?
The InChIKey is IVARMNVSCJCYLD-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-4-17(10-12-8-6-5-7-9-12)15(20)16-13(11(2)3)14(18)19/h5-9,11,13H,4,10H2,1-3H3,(H,16,20)(H,18,19)/t13-/m1/s1.
What are the key properties of (2R)-2-[[benzyl(ethyl)carbamoyl]amino]-3-methylbutanoic acid?
(2R)-2-[[benzyl(ethyl)carbamoyl]amino]-3-methylbutanoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[benzyl(ethyl)carbamoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 79010087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).