(2S)-N-(2-aminophenyl)-3-methoxy-2-(methylamino)propanamide;4-chlorobenzene-1,2-diamine;chloromethane;(2S)-3-methoxy-2-(methylamino)propanoic acid

C23H38Cl2N6O5 — CID 159089155

IUPAC(2S)-N-(2-aminophenyl)-3-methoxy-2-(methylamino)propanamide;4-chlorobenzene-1,2-diamine;chloromethane;(2S)-3-methoxy-2-(methylamino)propanoic acid
SMILESCCl.CN[C@@H](COC)C(=O)Nc1ccccc1N.CN[C@@H](COC)C(=O)O.Nc1ccc(Cl)cc1N
InChIInChI=1S/C11H17N3O2.C6H7ClN2.C5H11NO3.CH3Cl/c1-13-10(7-16-2)11(15)14-9-6-4-3-5-8(9)12;7-4-1-2-5(8)6(9)3-4;1-6-4(3-9-2)5(7)8;1-2/h3-6,10,13H,7,12H2,1-2H3,(H,14,15);1-3H,8-9H2;4,6H,3H2,1-2H3,(H,7,8);1H3/t10-;;4-;/m0.0./s1
InChIKeyKBVIOVJUHPUGJM-WMQVPCAOSA-N
MW549.50 g/mol
LogP2.11
Rot. Bonds9

About (2S)-N-(2-aminophenyl)-3-methoxy-2-(methylamino)propanamide;4-chlorobenzene-1,2-diamine;chloromethane;(2S)-3-methoxy-2-(methylamino)propanoic acid

(2S)-N-(2-aminophenyl)-3-methoxy-2-(methylamino)propanamide;4-chlorobenzene-1,2-diamine;chloromethane;(2S)-3-methoxy-2-(methylamino)propanoic acid (PubChem CID 159089155) has the molecular formula C23H38Cl2N6O5 and a molecular weight of 549.50 g/mol. Its IUPAC name is (2S)-N-(2-aminophenyl)-3-methoxy-2-(methylamino)propanamide;4-chlorobenzene-1,2-diamine;chloromethane;(2S)-3-methoxy-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-N-(2-aminophenyl)-3-methoxy-2-(methylamino)propanamide;4-chlorobenzene-1,2-diamine;chloromethane;(2S)-3-methoxy-2-(methylamino)propanoic acid
PubChem CID159089155
Molecular FormulaC23H38Cl2N6O5
Molecular Weight549.50 g/mol
Exact Mass548.23
IUPAC Name(2S)-N-(2-aminophenyl)-3-methoxy-2-(methylamino)propanamide;4-chlorobenzene-1,2-diamine;chloromethane;(2S)-3-methoxy-2-(methylamino)propanoic acid
SMILESCCl.CN[C@@H](COC)C(=O)Nc1ccccc1N.CN[C@@H](COC)C(=O)O.Nc1ccc(Cl)cc1N
InChIInChI=1S/C11H17N3O2.C6H7ClN2.C5H11NO3.CH3Cl/c1-13-10(7-16-2)11(15)14-9-6-4-3-5-8(9)12;7-4-1-2-5(8)6(9)3-4;1-6-4(3-9-2)5(7)8;1-2/h3-6,10,13H,7,12H2,1-2H3,(H,14,15);1-3H,8-9H2;4,6H,3H2,1-2H3,(H,7,8);1H3/t10-;;4-;/m0.0./s1
InChIKeyKBVIOVJUHPUGJM-WMQVPCAOSA-N
XLogP2.11
TPSA186.98 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.50
LogP ≤ 52.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(2-aminophenyl)-3-methoxy-2-(methylamino)propanamide;chloromethane
CID 90713192
2-[(2-aminophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81084615
tert-butyl N-[(2S)-1-(2-amino-5-chloroanilino)-3-methoxy-1-oxopropan-2-yl]carbamate
CID 67048338
N-(2-amino-4-chlorophenyl)-2-(3-methoxypropoxy)propanamide
CID 54936288
N-(2-amino-5-chlorophenyl)-2-(4-methylpentoxy)propanamide
CID 43127174
N-(2-amino-5-nitrophenyl)-2-(methylamino)-3-phenylmethoxypropanamide
CID 23404392
N-(2-amino-5-chlorophenyl)-2-pentoxypropanamide
CID 43274945
2-[(2-fluorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81076673
N-(2-amino-5-chlorophenyl)-2-methylpentanamide
CID 43209694
4-[(2-amino-3-methoxypropanoyl)amino]-3-chlorobenzoic acid
CID 81089429
2-(4-carbamoyl-2-chloroanilino)-3-methoxypropanoic acid
CID 81078412
N-(2-aminophenyl)-2-[1-methoxypropan-2-yl(methyl)amino]acetamide
CID 54948690

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-aminophenyl)-3-methoxy-2-(methylamino)propanamide;4-chlorobenzene-1,2-diamine;chloromethane;(2S)-3-methoxy-2-(methylamino)propanoic acid?
The IUPAC name of (2S)-N-(2-aminophenyl)-3-methoxy-2-(methylamino)propanamide;4-chlorobenzene-1,2-diamine;chloromethane;(2S)-3-methoxy-2-(methylamino)propanoic acid (CID 159089155) is (2S)-N-(2-aminophenyl)-3-methoxy-2-(methylamino)propanamide;4-chlorobenzene-1,2-diamine;chloromethane;(2S)-3-methoxy-2-(methylamino)propanoic acid.
What is the SMILES notation for (2S)-N-(2-aminophenyl)-3-methoxy-2-(methylamino)propanamide;4-chlorobenzene-1,2-diamine;chloromethane;(2S)-3-methoxy-2-(methylamino)propanoic acid?
The canonical SMILES for (2S)-N-(2-aminophenyl)-3-methoxy-2-(methylamino)propanamide;4-chlorobenzene-1,2-diamine;chloromethane;(2S)-3-methoxy-2-(methylamino)propanoic acid is CCl.CN[C@@H](COC)C(=O)Nc1ccccc1N.CN[C@@H](COC)C(=O)O.Nc1ccc(Cl)cc1N.
What is the InChIKey of (2S)-N-(2-aminophenyl)-3-methoxy-2-(methylamino)propanamide;4-chlorobenzene-1,2-diamine;chloromethane;(2S)-3-methoxy-2-(methylamino)propanoic acid?
The InChIKey is KBVIOVJUHPUGJM-WMQVPCAOSA-N. The full InChI is InChI=1S/C11H17N3O2.C6H7ClN2.C5H11NO3.CH3Cl/c1-13-10(7-16-2)11(15)14-9-6-4-3-5-8(9)12;7-4-1-2-5(8)6(9)3-4;1-6-4(3-9-2)5(7)8;1-2/h3-6,10,13H,7,12H2,1-2H3,(H,14,15);1-3H,8-9H2;4,6H,3H2,1-2H3,(H,7,8);1H3/t10-;;4-;/m0.0./s1.
What are the key properties of (2S)-N-(2-aminophenyl)-3-methoxy-2-(methylamino)propanamide;4-chlorobenzene-1,2-diamine;chloromethane;(2S)-3-methoxy-2-(methylamino)propanoic acid?
(2S)-N-(2-aminophenyl)-3-methoxy-2-(methylamino)propanamide;4-chlorobenzene-1,2-diamine;chloromethane;(2S)-3-methoxy-2-(methylamino)propanoic acid has a molecular weight of 549.50 g/mol, XLogP of 2.11, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-aminophenyl)-3-methoxy-2-(methylamino)propanamide;4-chlorobenzene-1,2-diamine;chloromethane;(2S)-3-methoxy-2-(methylamino)propanoic acid is sourced from PubChem (CID 159089155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).