3-[[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]carbamoyl-methylamino]-2-methylpropanoic acid

C16H22ClN3O5 — CID 122004940

IUPAC3-[[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOc1ccc(Cl)cc1NC(=O)CCNC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C16H22ClN3O5/c1-10(15(22)23)9-20(2)16(24)18-7-6-14(21)19-12-8-11(17)4-5-13(12)25-3/h4-5,8,10H,6-7,9H2,1-3H3,(H,18,24)(H,19,21)(H,22,23)
InChIKeyFNUVQYWNMLRRQV-UHFFFAOYSA-N
MW371.82 g/mol
LogP2.04
Rot. Bonds8

About 3-[[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]carbamoyl-methylamino]-2-methylpropanoic acid

3-[[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122004940) has the molecular formula C16H22ClN3O5 and a molecular weight of 371.82 g/mol. Its IUPAC name is 3-[[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122004940
Molecular FormulaC16H22ClN3O5
Molecular Weight371.82 g/mol
Exact Mass371.12
IUPAC Name3-[[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOc1ccc(Cl)cc1NC(=O)CCNC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C16H22ClN3O5/c1-10(15(22)23)9-20(2)16(24)18-7-6-14(21)19-12-8-11(17)4-5-13(12)25-3/h4-5,8,10H,6-7,9H2,1-3H3,(H,18,24)(H,19,21)(H,22,23)
InChIKeyFNUVQYWNMLRRQV-UHFFFAOYSA-N
XLogP2.04
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-chloro-2-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62852461
N-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]benzamide
CID 8763306
2-amino-N-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]-3-methoxypropanamide
CID 120991653
N-(5-chloro-2-methoxyphenyl)-3-[3-hydroxybutyl(methyl)amino]propanamide
CID 111488552
3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 64914076
2-[2-acetamidoethyl-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]amino]propanoic acid
CID 122120519
2-chloro-N-(5-chloro-2-methoxyphenyl)acetamide
CID 776663
N-(5-chloro-2-methoxyphenyl)-3-(5-chloro-2-methylanilino)propanamide
CID 109038439
3-(tert-butylamino)-N-(5-chloro-2-methoxyphenyl)propanamide
CID 54928228
2-[[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120976520
N-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]cyclopentanecarboxamide
CID 38764224
3-[acetyl(2-methylpropyl)amino]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 113116035

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]carbamoyl-methylamino]-2-methylpropanoic acid (CID 122004940) is 3-[[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]carbamoyl-methylamino]-2-methylpropanoic acid is COc1ccc(Cl)cc1NC(=O)CCNC(=O)N(C)CC(C)C(=O)O.
What is the InChIKey of 3-[[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is FNUVQYWNMLRRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O5/c1-10(15(22)23)9-20(2)16(24)18-7-6-14(21)19-12-8-11(17)4-5-13(12)25-3/h4-5,8,10H,6-7,9H2,1-3H3,(H,18,24)(H,19,21)(H,22,23).
What are the key properties of 3-[[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]carbamoyl-methylamino]-2-methylpropanoic acid?
3-[[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 371.82 g/mol, XLogP of 2.04, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122004940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).