2-(N-[2-(aminomethyl)-2-ethylbutanoyl]-3-chloroanilino)acetic acid

C15H21ClN2O3 — CID 115432306

IUPAC2-(N-[2-(aminomethyl)-2-ethylbutanoyl]-3-chloroanilino)acetic acid
SMILESCCC(CC)(CN)C(=O)N(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C15H21ClN2O3/c1-3-15(4-2,10-17)14(21)18(9-13(19)20)12-7-5-6-11(16)8-12/h5-8H,3-4,9-10,17H2,1-2H3,(H,19,20)
InChIKeyJCHLAUPDOLYCSJ-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.52
Rot. Bonds7

About 2-(N-[2-(aminomethyl)-2-ethylbutanoyl]-3-chloroanilino)acetic acid

2-(N-[2-(aminomethyl)-2-ethylbutanoyl]-3-chloroanilino)acetic acid (PubChem CID 115432306) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 2-(N-[2-(aminomethyl)-2-ethylbutanoyl]-3-chloroanilino)acetic acid.

Molecular Properties

Compound Name2-(N-[2-(aminomethyl)-2-ethylbutanoyl]-3-chloroanilino)acetic acid
PubChem CID115432306
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name2-(N-[2-(aminomethyl)-2-ethylbutanoyl]-3-chloroanilino)acetic acid
SMILESCCC(CC)(CN)C(=O)N(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C15H21ClN2O3/c1-3-15(4-2,10-17)14(21)18(9-13(19)20)12-7-5-6-11(16)8-12/h5-8H,3-4,9-10,17H2,1-2H3,(H,19,20)
InChIKeyJCHLAUPDOLYCSJ-UHFFFAOYSA-N
XLogP2.52
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetic acid
CID 54897844
2-(N-(3-amino-2,2,3-trimethylbutanoyl)-3-chloroanilino)acetic acid
CID 65269873
2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-chloroanilino)acetic acid
CID 61161477
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-phenylacetyl)anilino)acetic acid
CID 28765730
2-[3-chloro-N-(3-methylbutan-2-ylcarbamoyl)anilino]acetic acid
CID 61186137
2-[3-chloro-N-(prop-2-enylcarbamoyl)anilino]acetic acid
CID 61193527
2-[3-chloro-N-(3-methylpentan-2-ylcarbamoyl)anilino]acetic acid
CID 61465565
2-(3-chloro-N-(2,2,3,3-tetramethylcyclopropanecarbonyl)anilino)acetic acid
CID 66476459
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

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(aminomethyl)-2-ethylbutanoyl]-3-chloroanilino)acetic acid?
The IUPAC name of 2-(N-[2-(aminomethyl)-2-ethylbutanoyl]-3-chloroanilino)acetic acid (CID 115432306) is 2-(N-[2-(aminomethyl)-2-ethylbutanoyl]-3-chloroanilino)acetic acid.
What is the SMILES notation for 2-(N-[2-(aminomethyl)-2-ethylbutanoyl]-3-chloroanilino)acetic acid?
The canonical SMILES for 2-(N-[2-(aminomethyl)-2-ethylbutanoyl]-3-chloroanilino)acetic acid is CCC(CC)(CN)C(=O)N(CC(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 2-(N-[2-(aminomethyl)-2-ethylbutanoyl]-3-chloroanilino)acetic acid?
The InChIKey is JCHLAUPDOLYCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-3-15(4-2,10-17)14(21)18(9-13(19)20)12-7-5-6-11(16)8-12/h5-8H,3-4,9-10,17H2,1-2H3,(H,19,20).
What are the key properties of 2-(N-[2-(aminomethyl)-2-ethylbutanoyl]-3-chloroanilino)acetic acid?
2-(N-[2-(aminomethyl)-2-ethylbutanoyl]-3-chloroanilino)acetic acid has a molecular weight of 312.80 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-(aminomethyl)-2-ethylbutanoyl]-3-chloroanilino)acetic acid is sourced from PubChem (CID 115432306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).