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

C15H22N2O3 — CID 15615026

IUPAC2-(N-[(2S)-2-amino-3-methylpentanoyl]-4-methylanilino)acetic acid
SMILESCCC(C)[C@H](N)C(=O)N(CC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C15H22N2O3/c1-4-11(3)14(16)15(20)17(9-13(18)19)12-7-5-10(2)6-8-12/h5-8,11,14H,4,9,16H2,1-3H3,(H,18,19)/t11?,14-/m0/s1
InChIKeyTYPSOCXEFNZVJA-IAXJKZSUSA-N
MW278.35 g/mol
LogP1.79
Rot. Bonds6

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

2-(N-[(2S)-2-amino-3-methylpentanoyl]-4-methylanilino)acetic acid (PubChem CID 15615026) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-(N-[(2S)-2-amino-3-methylpentanoyl]-4-methylanilino)acetic acid.

Molecular Properties

Compound Name2-(N-[(2S)-2-amino-3-methylpentanoyl]-4-methylanilino)acetic acid
PubChem CID15615026
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-(N-[(2S)-2-amino-3-methylpentanoyl]-4-methylanilino)acetic acid
SMILESCCC(C)[C@H](N)C(=O)N(CC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C15H22N2O3/c1-4-11(3)14(16)15(20)17(9-13(18)19)12-7-5-10(2)6-8-12/h5-8,11,14H,4,9,16H2,1-3H3,(H,18,19)/t11?,14-/m0/s1
InChIKeyTYPSOCXEFNZVJA-IAXJKZSUSA-N
XLogP1.79
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylanilino)acetic acid
CID 61160496
2-(N-(2,2-difluoroacetyl)-4-methylanilino)acetic acid
CID 103513169
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-aminobutanoyl)-4-methylanilino]propanoic acid
CID 61162035
2-[N-(5-aminohexanoyl)-4-methylanilino]acetic acid
CID 82852404
3-[(N-(2-amino-3-methylpentanoyl)anilino)methyl]-5-methylhexanoic acid
CID 68940533
2-(N-[(2R)-2-aminopropanoyl]anilino)acetic acid
CID 78973201
(2R)-2-amino-N-ethyl-N-(4-methylphenyl)propanamide
CID 78979225
2-[N-(diethylcarbamoyl)-4-methylanilino]acetic acid
CID 61186783
3-amino-4-[N-(carboxymethyl)-4-chloroanilino]-4-oxobutanoic acid
CID 64894572

Frequently Asked Questions

What is the IUPAC name of 2-(N-[(2S)-2-amino-3-methylpentanoyl]-4-methylanilino)acetic acid?
The IUPAC name of 2-(N-[(2S)-2-amino-3-methylpentanoyl]-4-methylanilino)acetic acid (CID 15615026) is 2-(N-[(2S)-2-amino-3-methylpentanoyl]-4-methylanilino)acetic acid.
What is the SMILES notation for 2-(N-[(2S)-2-amino-3-methylpentanoyl]-4-methylanilino)acetic acid?
The canonical SMILES for 2-(N-[(2S)-2-amino-3-methylpentanoyl]-4-methylanilino)acetic acid is CCC(C)[C@H](N)C(=O)N(CC(=O)O)c1ccc(C)cc1.
What is the InChIKey of 2-(N-[(2S)-2-amino-3-methylpentanoyl]-4-methylanilino)acetic acid?
The InChIKey is TYPSOCXEFNZVJA-IAXJKZSUSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-4-11(3)14(16)15(20)17(9-13(18)19)12-7-5-10(2)6-8-12/h5-8,11,14H,4,9,16H2,1-3H3,(H,18,19)/t11?,14-/m0/s1.
What are the key properties of 2-(N-[(2S)-2-amino-3-methylpentanoyl]-4-methylanilino)acetic acid?
2-(N-[(2S)-2-amino-3-methylpentanoyl]-4-methylanilino)acetic acid has a molecular weight of 278.35 g/mol, XLogP of 1.79, 6 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-methylpentanoyl]-4-methylanilino)acetic acid is sourced from PubChem (CID 15615026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).