(2S)-2-(carbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide

C14H20ClN3O2 — CID 2117006

IUPAC(2S)-2-(carbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide
SMILESCC(C)[C@H](NC(N)=O)C(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClN3O2/c1-9(2)12(18-14(16)20)13(19)17-8-7-10-3-5-11(15)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,17,19)(H3,16,18,20)/t12-/m0/s1
InChIKeyNOOVGRBJKVWGFU-LBPRGKRZSA-N
MW297.79 g/mol
LogP1.69
Rot. Bonds6

About (2S)-2-(carbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide

(2S)-2-(carbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide (PubChem CID 2117006) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is (2S)-2-(carbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-(carbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide
PubChem CID2117006
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Name(2S)-2-(carbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide
SMILESCC(C)[C@H](NC(N)=O)C(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClN3O2/c1-9(2)12(18-14(16)20)13(19)17-8-7-10-3-5-11(15)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,17,19)(H3,16,18,20)/t12-/m0/s1
InChIKeyNOOVGRBJKVWGFU-LBPRGKRZSA-N
XLogP1.69
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-N'-isopropylethanediamide
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Dipeptidyl nitrile inhibitor, 6
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(2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide
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(2S)-2-[(3-chlorophenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide
CID 71584675
(2S,3S)-3-(4-chlorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895803
(S)-2-Amino-4-(4-chloro-benzylamino)-1-(4-methyl-piperidin-1-yl)-butan-1-one
CID 10403949
(2R)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-[4-(dimethylamino)cyclohexyl]propanamide
CID 56680283
Ac-Val-Arg-D-Phe(4-Cl)-Cha-NH2
CID 155556466
N-(4-chlorobenzyl)-2-ethylbutanamide
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(2S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide
CID 2122018
2-(4-chlorophenyl)-N-(2-oxo-2-piperidin-1-ylethyl)acetamide
CID 2232369
N~1~-[2-(1-Azepanyl)-2-oxoethyl]-2-(4-chlorophenyl)acetamide
CID 2233784

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(carbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-(carbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide (CID 2117006) is (2S)-2-(carbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-(carbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-(carbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide is CC(C)[C@H](NC(N)=O)C(=O)NCCc1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(carbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide?
The InChIKey is NOOVGRBJKVWGFU-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-9(2)12(18-14(16)20)13(19)17-8-7-10-3-5-11(15)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,17,19)(H3,16,18,20)/t12-/m0/s1.
What are the key properties of (2S)-2-(carbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide?
(2S)-2-(carbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide has a molecular weight of 297.79 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(carbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide is sourced from PubChem (CID 2117006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).