(2S)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-3-methylbutanamide

C13H18ClN3O3 — CID 2107433

IUPAC(2S)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-3-methylbutanamide
SMILESCOc1ccc(NC(=O)[C@@H](NC(N)=O)C(C)C)cc1Cl
InChIInChI=1S/C13H18ClN3O3/c1-7(2)11(17-13(15)19)12(18)16-8-4-5-10(20-3)9(14)6-8/h4-7,11H,1-3H3,(H,16,18)(H3,15,17,19)/t11-/m0/s1
InChIKeyRDTHZAHZIXYZMA-NSHDSACASA-N
MW299.76 g/mol
LogP1.98
Rot. Bonds5

About (2S)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-3-methylbutanamide

(2S)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-3-methylbutanamide (PubChem CID 2107433) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is (2S)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-3-methylbutanamide
PubChem CID2107433
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name(2S)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-3-methylbutanamide
SMILESCOc1ccc(NC(=O)[C@@H](NC(N)=O)C(C)C)cc1Cl
InChIInChI=1S/C13H18ClN3O3/c1-7(2)11(17-13(15)19)12(18)16-8-4-5-10(20-3)9(14)6-8/h4-7,11H,1-3H3,(H,16,18)(H3,15,17,19)/t11-/m0/s1
InChIKeyRDTHZAHZIXYZMA-NSHDSACASA-N
XLogP1.98
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-3-methylbutanamide?
The IUPAC name of (2S)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-3-methylbutanamide (CID 2107433) is (2S)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-3-methylbutanamide.
What is the SMILES notation for (2S)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-3-methylbutanamide?
The canonical SMILES for (2S)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-3-methylbutanamide is COc1ccc(NC(=O)[C@@H](NC(N)=O)C(C)C)cc1Cl.
What is the InChIKey of (2S)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-3-methylbutanamide?
The InChIKey is RDTHZAHZIXYZMA-NSHDSACASA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-7(2)11(17-13(15)19)12(18)16-8-4-5-10(20-3)9(14)6-8/h4-7,11H,1-3H3,(H,16,18)(H3,15,17,19)/t11-/m0/s1.
What are the key properties of (2S)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-3-methylbutanamide?
(2S)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-3-methylbutanamide has a molecular weight of 299.76 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-3-methylbutanamide is sourced from PubChem (CID 2107433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).