(2R)-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid

C16H22N2O4 — CID 119244295

IUPAC(2R)-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid
SMILESCc1cc(C(=O)N[C@H](C)C(=O)O)ccc1NC(=O)CC(C)C
InChIInChI=1S/C16H22N2O4/c1-9(2)7-14(19)18-13-6-5-12(8-10(13)3)15(20)17-11(4)16(21)22/h5-6,8-9,11H,7H2,1-4H3,(H,17,20)(H,18,19)(H,21,22)/t11-/m1/s1
InChIKeyBJPISIPPLDIHLH-LLVKDONJSA-N
MW306.36 g/mol
LogP2.18
Rot. Bonds6

About (2R)-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid

(2R)-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid (PubChem CID 119244295) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is (2R)-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid
PubChem CID119244295
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name(2R)-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid
SMILESCc1cc(C(=O)N[C@H](C)C(=O)O)ccc1NC(=O)CC(C)C
InChIInChI=1S/C16H22N2O4/c1-9(2)7-14(19)18-13-6-5-12(8-10(13)3)15(20)17-11(4)16(21)22/h5-6,8-9,11H,7H2,1-4H3,(H,17,20)(H,18,19)(H,21,22)/t11-/m1/s1
InChIKeyBJPISIPPLDIHLH-LLVKDONJSA-N
XLogP2.18
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid
CID 99776333
(2S,3S)-3-methyl-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid
CID 119194180
3-methyl-N-[2-(methylamino)ethyl]-4-(3-methylbutanoylamino)benzamide
CID 119503824
N-(2-amino-2-methylpropyl)-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride
CID 119630091
6-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]hexanoic acid
CID 119220067
4-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethyl]benzoic acid
CID 119168800
N-(3-aminopropyl)-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride
CID 119408504
2-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242191
2-[methyl-[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]acetic acid
CID 119172245
(2R)-2-[(4-amino-3-methylbenzoyl)amino]propanoic acid
CID 78972566
3-[methyl-[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid
CID 119232948
N-(4-amino-2-methylphenyl)-3-methylbutanamide
CID 960629

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid (CID 119244295) is (2R)-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid is Cc1cc(C(=O)N[C@H](C)C(=O)O)ccc1NC(=O)CC(C)C.
What is the InChIKey of (2R)-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid?
The InChIKey is BJPISIPPLDIHLH-LLVKDONJSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-9(2)7-14(19)18-13-6-5-12(8-10(13)3)15(20)17-11(4)16(21)22/h5-6,8-9,11H,7H2,1-4H3,(H,17,20)(H,18,19)(H,21,22)/t11-/m1/s1.
What are the key properties of (2R)-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid?
(2R)-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid has a molecular weight of 306.36 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid is sourced from PubChem (CID 119244295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).