2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylanilino)acetic acid

C15H22N2O3 — CID 61160496

IUPAC2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylanilino)acetic acid
SMILESCc1ccc(N(CC(=O)O)C(=O)[C@@H](N)C(C)(C)C)cc1
InChIInChI=1S/C15H22N2O3/c1-10-5-7-11(8-6-10)17(9-12(18)19)14(20)13(16)15(2,3)4/h5-8,13H,9,16H2,1-4H3,(H,18,19)/t13-/m1/s1
InChIKeySDDXVZGRQZRTRL-CYBMUJFWSA-N
MW278.35 g/mol
LogP1.79
Rot. Bonds4

About 2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylanilino)acetic acid

2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylanilino)acetic acid (PubChem CID 61160496) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylanilino)acetic acid.

Molecular Properties

Compound Name2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylanilino)acetic acid
PubChem CID61160496
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylanilino)acetic acid
SMILESCc1ccc(N(CC(=O)O)C(=O)[C@@H](N)C(C)(C)C)cc1
InChIInChI=1S/C15H22N2O3/c1-10-5-7-11(8-6-10)17(9-12(18)19)14(20)13(16)15(2,3)4/h5-8,13H,9,16H2,1-4H3,(H,18,19)/t13-/m1/s1
InChIKeySDDXVZGRQZRTRL-CYBMUJFWSA-N
XLogP1.79
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[N-(2-aminobutanoyl)-4-methylanilino]acetic acid
CID 61161641
2-(N-(2,2-difluoroacetyl)-4-methylanilino)acetic acid
CID 103513169
2-(N-[(2S)-2-amino-3-methylpentanoyl]-4-methylanilino)acetic acid
CID 15615026
2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-chloroanilino)acetic acid
CID 61161477
2-[4-methyl-N-[2-(methylamino)propanoyl]anilino]acetic acid
CID 62638790
2-[N-(3-aminobutanoyl)-4-methylanilino]acetic acid
CID 61161836
3-(N-(2-amino-3,3-dimethylbutanoyl)anilino)propanoic acid
CID 76894166
2-(N-[3-(2,2-dimethylpropanoylsulfanyl)-2-methylpropanoyl]-4-methylanilino)acetic acid
CID 58153730
2-[N-(5-aminohexanoyl)-4-methylanilino]acetic acid
CID 82852404
2-(N-[(2R)-2-aminopropanoyl]anilino)acetic acid
CID 78973201
2-(N-[2-(dimethylamino)ethyl-methylcarbamoyl]-4-methylanilino)acetic acid
CID 63700444
2-[N-(diethylcarbamoyl)-4-methylanilino]acetic acid
CID 61186783

Frequently Asked Questions

What is the IUPAC name of 2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylanilino)acetic acid?
The IUPAC name of 2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylanilino)acetic acid (CID 61160496) is 2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylanilino)acetic acid.
What is the SMILES notation for 2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylanilino)acetic acid?
The canonical SMILES for 2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylanilino)acetic acid is Cc1ccc(N(CC(=O)O)C(=O)[C@@H](N)C(C)(C)C)cc1.
What is the InChIKey of 2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylanilino)acetic acid?
The InChIKey is SDDXVZGRQZRTRL-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10-5-7-11(8-6-10)17(9-12(18)19)14(20)13(16)15(2,3)4/h5-8,13H,9,16H2,1-4H3,(H,18,19)/t13-/m1/s1.
What are the key properties of 2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylanilino)acetic acid?
2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylanilino)acetic acid has a molecular weight of 278.35 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylanilino)acetic acid is sourced from PubChem (CID 61160496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).