methyl (3S)-3-[2-amino-5-chloro-4-(methylcarbamoyl)anilino]butanoate

C13H18ClN3O3 — CID 156771550

IUPACmethyl (3S)-3-[2-amino-5-chloro-4-(methylcarbamoyl)anilino]butanoate
SMILESCNC(=O)c1cc(N)c(N[C@@H](C)CC(=O)OC)cc1Cl
InChIInChI=1S/C13H18ClN3O3/c1-7(4-12(18)20-3)17-11-6-9(14)8(5-10(11)15)13(19)16-2/h5-7,17H,4,15H2,1-3H3,(H,16,19)/t7-/m0/s1
InChIKeyLXHSVNOGEDGZLL-ZETCQYMHSA-N
MW299.76 g/mol
LogP1.65
Rot. Bonds5

About methyl (3S)-3-[2-amino-5-chloro-4-(methylcarbamoyl)anilino]butanoate

methyl (3S)-3-[2-amino-5-chloro-4-(methylcarbamoyl)anilino]butanoate (PubChem CID 156771550) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is methyl (3S)-3-[2-amino-5-chloro-4-(methylcarbamoyl)anilino]butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[2-amino-5-chloro-4-(methylcarbamoyl)anilino]butanoate
PubChem CID156771550
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Namemethyl (3S)-3-[2-amino-5-chloro-4-(methylcarbamoyl)anilino]butanoate
SMILESCNC(=O)c1cc(N)c(N[C@@H](C)CC(=O)OC)cc1Cl
InChIInChI=1S/C13H18ClN3O3/c1-7(4-12(18)20-3)17-11-6-9(14)8(5-10(11)15)13(19)16-2/h5-7,17H,4,15H2,1-3H3,(H,16,19)/t7-/m0/s1
InChIKeyLXHSVNOGEDGZLL-ZETCQYMHSA-N
XLogP1.65
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(2-chloro-4-methylanilino)butanoate
CID 43536831
methyl (3R)-3-[5-chloro-4-(methylcarbamoyl)-2-nitroanilino]-4,4-dimethylpentanoate
CID 156771501
methyl 3-(2-chloro-4-cyanoanilino)butanoate
CID 107807819
methyl 3-(3-chloro-2-methylanilino)butanoate
CID 43536622
methyl (3R)-3-(2-amino-5-bromo-3-fluoroanilino)butanoate
CID 150106289
methyl 3-[2-amino-4-(methylcarbamoyl)anilino]-4,4-dimethylpentanoate
CID 175140630
2-amino-5-chloro-N-methylpyridine-4-carboxamide
CID 114921748
5-amino-2-fluoro-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 113394224
5-amino-2-chloro-N-(2,2-difluoropropyl)-4-(methylamino)benzamide
CID 67978209
methyl 3-(2-methoxy-5-methylanilino)butanoate
CID 43536710
methyl 3-(4-methoxy-2-methylanilino)butanoate
CID 62873162
methyl 3-(3,5-dimethoxyanilino)butanoate
CID 43536667

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[2-amino-5-chloro-4-(methylcarbamoyl)anilino]butanoate?
The IUPAC name of methyl (3S)-3-[2-amino-5-chloro-4-(methylcarbamoyl)anilino]butanoate (CID 156771550) is methyl (3S)-3-[2-amino-5-chloro-4-(methylcarbamoyl)anilino]butanoate.
What is the SMILES notation for methyl (3S)-3-[2-amino-5-chloro-4-(methylcarbamoyl)anilino]butanoate?
The canonical SMILES for methyl (3S)-3-[2-amino-5-chloro-4-(methylcarbamoyl)anilino]butanoate is CNC(=O)c1cc(N)c(N[C@@H](C)CC(=O)OC)cc1Cl.
What is the InChIKey of methyl (3S)-3-[2-amino-5-chloro-4-(methylcarbamoyl)anilino]butanoate?
The InChIKey is LXHSVNOGEDGZLL-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-7(4-12(18)20-3)17-11-6-9(14)8(5-10(11)15)13(19)16-2/h5-7,17H,4,15H2,1-3H3,(H,16,19)/t7-/m0/s1.
What are the key properties of methyl (3S)-3-[2-amino-5-chloro-4-(methylcarbamoyl)anilino]butanoate?
methyl (3S)-3-[2-amino-5-chloro-4-(methylcarbamoyl)anilino]butanoate has a molecular weight of 299.76 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[2-amino-5-chloro-4-(methylcarbamoyl)anilino]butanoate is sourced from PubChem (CID 156771550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).