2-[3-chloro-N-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]anilino]acetic acid

C13H16ClN3O4 — CID 61465880

IUPAC2-[3-chloro-N-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]anilino]acetic acid
SMILESCNC(=O)C(C)NC(=O)N(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C13H16ClN3O4/c1-8(12(20)15-2)16-13(21)17(7-11(18)19)10-5-3-4-9(14)6-10/h3-6,8H,7H2,1-2H3,(H,15,20)(H,16,21)(H,18,19)
InChIKeyWWWZAVYHJZJQOZ-UHFFFAOYSA-N
MW313.74 g/mol
LogP1.08
Rot. Bonds5

About 2-[3-chloro-N-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]anilino]acetic acid

2-[3-chloro-N-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]anilino]acetic acid (PubChem CID 61465880) has the molecular formula C13H16ClN3O4 and a molecular weight of 313.74 g/mol. Its IUPAC name is 2-[3-chloro-N-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-N-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]anilino]acetic acid
PubChem CID61465880
Molecular FormulaC13H16ClN3O4
Molecular Weight313.74 g/mol
Exact Mass313.08
IUPAC Name2-[3-chloro-N-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]anilino]acetic acid
SMILESCNC(=O)C(C)NC(=O)N(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C13H16ClN3O4/c1-8(12(20)15-2)16-13(21)17(7-11(18)19)10-5-3-4-9(14)6-10/h3-6,8H,7H2,1-2H3,(H,15,20)(H,16,21)(H,18,19)
InChIKeyWWWZAVYHJZJQOZ-UHFFFAOYSA-N
XLogP1.08
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-chloro-N-(3-methylbutan-2-ylcarbamoyl)anilino]acetic acid
CID 61186137
2-[3-chloro-N-(3-methylpentan-2-ylcarbamoyl)anilino]acetic acid
CID 61465565
2-(N-[(2R)-2-aminopropanoyl]-3-chloroanilino)acetic acid
CID 54996152
2-(3-chloro-N-[2-methyl-3-(methylamino)propanoyl]anilino)acetic acid
CID 79202960
2-[N-(2-aminoethylcarbamoyl)-3-chloroanilino]acetic acid
CID 61403139
2-[3-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid
CID 61159946
2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-chloroanilino)acetic acid
CID 61161477
2-[3-chloro-N-(prop-2-enylcarbamoyl)anilino]acetic acid
CID 61193527
2-[3-chloro-N-(3,4,4-trimethylpentanoyl)anilino]acetic acid
CID 63832859
2-[3-chloro-N-[(2-methoxy-2-methylpropyl)carbamoyl]anilino]acetic acid
CID 104763947
2-(N-(3-amino-2,2,3-trimethylbutanoyl)-3-chloroanilino)acetic acid
CID 65269873
2-[N-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]anilino]acetic acid
CID 61499192

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-N-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]anilino]acetic acid?
The IUPAC name of 2-[3-chloro-N-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]anilino]acetic acid (CID 61465880) is 2-[3-chloro-N-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]anilino]acetic acid.
What is the SMILES notation for 2-[3-chloro-N-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]anilino]acetic acid?
The canonical SMILES for 2-[3-chloro-N-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]anilino]acetic acid is CNC(=O)C(C)NC(=O)N(CC(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 2-[3-chloro-N-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]anilino]acetic acid?
The InChIKey is WWWZAVYHJZJQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O4/c1-8(12(20)15-2)16-13(21)17(7-11(18)19)10-5-3-4-9(14)6-10/h3-6,8H,7H2,1-2H3,(H,15,20)(H,16,21)(H,18,19).
What are the key properties of 2-[3-chloro-N-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]anilino]acetic acid?
2-[3-chloro-N-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]anilino]acetic acid has a molecular weight of 313.74 g/mol, XLogP of 1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-N-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]anilino]acetic acid is sourced from PubChem (CID 61465880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).