2-[3-chloro-N-(3-methylpentan-2-ylcarbamoyl)anilino]acetic acid

C15H21ClN2O3 — CID 61465565

IUPAC2-[3-chloro-N-(3-methylpentan-2-ylcarbamoyl)anilino]acetic acid
SMILESCCC(C)C(C)NC(=O)N(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C15H21ClN2O3/c1-4-10(2)11(3)17-15(21)18(9-14(19)20)13-7-5-6-12(16)8-13/h5-8,10-11H,4,9H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyHFALXQMDUHLLLA-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.38
Rot. Bonds6

About 2-[3-chloro-N-(3-methylpentan-2-ylcarbamoyl)anilino]acetic acid

2-[3-chloro-N-(3-methylpentan-2-ylcarbamoyl)anilino]acetic acid (PubChem CID 61465565) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 2-[3-chloro-N-(3-methylpentan-2-ylcarbamoyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-N-(3-methylpentan-2-ylcarbamoyl)anilino]acetic acid
PubChem CID61465565
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name2-[3-chloro-N-(3-methylpentan-2-ylcarbamoyl)anilino]acetic acid
SMILESCCC(C)C(C)NC(=O)N(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C15H21ClN2O3/c1-4-10(2)11(3)17-15(21)18(9-14(19)20)13-7-5-6-12(16)8-13/h5-8,10-11H,4,9H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyHFALXQMDUHLLLA-UHFFFAOYSA-N
XLogP3.38
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-chloro-N-(3-methylbutan-2-ylcarbamoyl)anilino]acetic acid
CID 61186137
2-[3-chloro-N-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]anilino]acetic acid
CID 61465880
2-(N-[(2R)-2-aminopropanoyl]-3-chloroanilino)acetic acid
CID 54996152
2-[N-(2-aminoethylcarbamoyl)-3-chloroanilino]acetic acid
CID 61403139
2-(3-chloro-N-[2-methyl-3-(methylamino)propanoyl]anilino)acetic acid
CID 79202960
2-[3-chloro-N-[(2-methoxy-2-methylpropyl)carbamoyl]anilino]acetic acid
CID 104763947
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-(N-[2-(aminomethyl)-2-ethylbutanoyl]-3-chloroanilino)acetic acid
CID 115432306
2-(N-(3-amino-2,2,3-trimethylbutanoyl)-3-chloroanilino)acetic acid
CID 65269873
2-(3-chloro-N-[2-oxo-2-(pentan-2-ylamino)ethyl]anilino)acetic acid
CID 60833216

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-N-(3-methylpentan-2-ylcarbamoyl)anilino]acetic acid?
The IUPAC name of 2-[3-chloro-N-(3-methylpentan-2-ylcarbamoyl)anilino]acetic acid (CID 61465565) is 2-[3-chloro-N-(3-methylpentan-2-ylcarbamoyl)anilino]acetic acid.
What is the SMILES notation for 2-[3-chloro-N-(3-methylpentan-2-ylcarbamoyl)anilino]acetic acid?
The canonical SMILES for 2-[3-chloro-N-(3-methylpentan-2-ylcarbamoyl)anilino]acetic acid is CCC(C)C(C)NC(=O)N(CC(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 2-[3-chloro-N-(3-methylpentan-2-ylcarbamoyl)anilino]acetic acid?
The InChIKey is HFALXQMDUHLLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-4-10(2)11(3)17-15(21)18(9-14(19)20)13-7-5-6-12(16)8-13/h5-8,10-11H,4,9H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 2-[3-chloro-N-(3-methylpentan-2-ylcarbamoyl)anilino]acetic acid?
2-[3-chloro-N-(3-methylpentan-2-ylcarbamoyl)anilino]acetic acid has a molecular weight of 312.80 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-N-(3-methylpentan-2-ylcarbamoyl)anilino]acetic acid is sourced from PubChem (CID 61465565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).