2-(4-chloro-N-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]anilino)acetic acid

C15H21ClN2O3 — CID 60832897

IUPAC2-(4-chloro-N-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]anilino)acetic acid
SMILESCC(C)C(C)NC(=O)CN(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C15H21ClN2O3/c1-10(2)11(3)17-14(19)8-18(9-15(20)21)13-6-4-12(16)5-7-13/h4-7,10-11H,8-9H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyORINJUNJRCPAQZ-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.39
Rot. Bonds7

About 2-(4-chloro-N-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]anilino)acetic acid

2-(4-chloro-N-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]anilino)acetic acid (PubChem CID 60832897) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 2-(4-chloro-N-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]anilino)acetic acid.

Molecular Properties

Compound Name2-(4-chloro-N-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]anilino)acetic acid
PubChem CID60832897
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name2-(4-chloro-N-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]anilino)acetic acid
SMILESCC(C)C(C)NC(=O)CN(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C15H21ClN2O3/c1-10(2)11(3)17-14(19)8-18(9-15(20)21)13-6-4-12(16)5-7-13/h4-7,10-11H,8-9H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyORINJUNJRCPAQZ-UHFFFAOYSA-N
XLogP2.39
TPSA69.64 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 ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-N-[2-(2-methylpropylamino)-2-oxoethyl]anilino)acetic acid
CID 60834961
2-(4-chloro-N-methylsulfonylanilino)-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 100563222
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-(3-methylbutan-2-yl)acetamide
CID 133244931
2-[4-chloro-N-(2-methylidenebutyl)anilino]acetic acid
CID 66045975
2-(4-chloro-N-pentylanilino)acetic acid
CID 60834965
2-(4-chloro-N-[2-(dimethylamino)-2-oxoethyl]anilino)acetic acid
CID 54925633
2-(4-chloro-N-hexylanilino)acetic acid
CID 60834817
2-(N-(2-amino-2-oxoethyl)-4-chloroanilino)acetic acid
CID 60834959
2-(4-chloro-N-[3-(methylamino)-3-oxopropyl]anilino)acetic acid
CID 62324660
2-[4-chloro-N-(2-phenylpropyl)anilino]acetic acid
CID 65058054
2-(3-chloro-N-[2-oxo-2-(pentan-2-ylamino)ethyl]anilino)acetic acid
CID 60833216
2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-(3-methylbutan-2-yl)acetamide
CID 133249802

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]anilino)acetic acid?
The IUPAC name of 2-(4-chloro-N-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]anilino)acetic acid (CID 60832897) is 2-(4-chloro-N-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]anilino)acetic acid.
What is the SMILES notation for 2-(4-chloro-N-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]anilino)acetic acid?
The canonical SMILES for 2-(4-chloro-N-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]anilino)acetic acid is CC(C)C(C)NC(=O)CN(CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chloro-N-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]anilino)acetic acid?
The InChIKey is ORINJUNJRCPAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-10(2)11(3)17-14(19)8-18(9-15(20)21)13-6-4-12(16)5-7-13/h4-7,10-11H,8-9H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 2-(4-chloro-N-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]anilino)acetic acid?
2-(4-chloro-N-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]anilino)acetic acid has a molecular weight of 312.80 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]anilino)acetic acid is sourced from PubChem (CID 60832897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).