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

C14H19Cl2N3O2 — CID 2122018

IUPAC(2S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide
SMILESCC(C)[C@H](NC(N)=O)C(=O)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H19Cl2N3O2/c1-8(2)12(19-14(17)21)13(20)18-6-5-9-3-4-10(15)7-11(9)16/h3-4,7-8,12H,5-6H2,1-2H3,(H,18,20)(H3,17,19,21)/t12-/m0/s1
InChIKeyCIICIVTXWWNGBK-LBPRGKRZSA-N
MW332.23 g/mol
LogP2.35
Rot. Bonds6

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

(2S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide (PubChem CID 2122018) has the molecular formula C14H19Cl2N3O2 and a molecular weight of 332.23 g/mol. Its IUPAC name is (2S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide
PubChem CID2122018
Molecular FormulaC14H19Cl2N3O2
Molecular Weight332.23 g/mol
Exact Mass331.09
IUPAC Name(2S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide
SMILESCC(C)[C@H](NC(N)=O)C(=O)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H19Cl2N3O2/c1-8(2)12(19-14(17)21)13(20)18-6-5-9-3-4-10(15)7-11(9)16/h3-4,7-8,12H,5-6H2,1-2H3,(H,18,20)(H3,17,19,21)/t12-/m0/s1
InChIKeyCIICIVTXWWNGBK-LBPRGKRZSA-N
XLogP2.35
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

Gsk1370319A
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(2S)-2-(carbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide
CID 2117006
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CID 24758045

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide (CID 2122018) is (2S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide is CC(C)[C@H](NC(N)=O)C(=O)NCCc1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide?
The InChIKey is CIICIVTXWWNGBK-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19Cl2N3O2/c1-8(2)12(19-14(17)21)13(20)18-6-5-9-3-4-10(15)7-11(9)16/h3-4,7-8,12H,5-6H2,1-2H3,(H,18,20)(H3,17,19,21)/t12-/m0/s1.
What are the key properties of (2S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide?
(2S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide has a molecular weight of 332.23 g/mol, XLogP of 2.35, 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-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide is sourced from PubChem (CID 2122018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).