(2S)-3-methyl-2-[[3-(2-methylpropoxy)benzoyl]amino]butanoic acid

C16H23NO4 — CID 61136776

IUPAC(2S)-3-methyl-2-[[3-(2-methylpropoxy)benzoyl]amino]butanoic acid
SMILESCC(C)COc1cccc(C(=O)N[C@H](C(=O)O)C(C)C)c1
InChIInChI=1S/C16H23NO4/c1-10(2)9-21-13-7-5-6-12(8-13)15(18)17-14(11(3)4)16(19)20/h5-8,10-11,14H,9H2,1-4H3,(H,17,18)(H,19,20)/t14-/m0/s1
InChIKeyKBFKJCUIGRRQKS-AWEZNQCLSA-N
MW293.36 g/mol
LogP2.56
Rot. Bonds7

About (2S)-3-methyl-2-[[3-(2-methylpropoxy)benzoyl]amino]butanoic acid

(2S)-3-methyl-2-[[3-(2-methylpropoxy)benzoyl]amino]butanoic acid (PubChem CID 61136776) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[3-(2-methylpropoxy)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[3-(2-methylpropoxy)benzoyl]amino]butanoic acid
PubChem CID61136776
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(2S)-3-methyl-2-[[3-(2-methylpropoxy)benzoyl]amino]butanoic acid
SMILESCC(C)COc1cccc(C(=O)N[C@H](C(=O)O)C(C)C)c1
InChIInChI=1S/C16H23NO4/c1-10(2)9-21-13-7-5-6-12(8-13)15(18)17-14(11(3)4)16(19)20/h5-8,10-11,14H,9H2,1-4H3,(H,17,18)(H,19,20)/t14-/m0/s1
InChIKeyKBFKJCUIGRRQKS-AWEZNQCLSA-N
XLogP2.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-3-[[3-(2-methylpropoxy)benzoyl]amino]propanoic acid
CID 66168078
N-[(2S)-2-hydroxypropyl]-3-(2-methylpropoxy)benzamide
CID 83030958
(2S,3S)-2-[[3-(2-methoxy-2-oxoethoxy)benzoyl]amino]-3-methylpentanoic acid
CID 119194080
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(2-methylpropoxy)benzamide
CID 107845536
(2S)-2-[(3-iodobenzoyl)amino]-3-methylbutanoic acid
CID 28831811
2-[(3-carbamoylbenzoyl)amino]-3-methylbutanoic acid
CID 60859011
3-(2-methylpropoxy)benzoyl chloride
CID 4772728
3-hydroxy-2-[[4-(2-methylpropoxy)benzoyl]amino]butanoic acid
CID 43091833
N-(3-hydroxy-2-methylpropyl)-3-(2-methylpropoxy)benzamide
CID 65037333
N-(2-amino-2-oxoethoxy)-3-(2-methylpropoxy)benzamide
CID 112551104
(2R)-3-methyl-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 79010985
(2S)-2-[[3-(imidazo[1,2-a]pyridin-2-ylmethoxy)benzoyl]amino]-3-methylbutanoic acid
CID 119360221

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[3-(2-methylpropoxy)benzoyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[3-(2-methylpropoxy)benzoyl]amino]butanoic acid (CID 61136776) is (2S)-3-methyl-2-[[3-(2-methylpropoxy)benzoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[3-(2-methylpropoxy)benzoyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[3-(2-methylpropoxy)benzoyl]amino]butanoic acid is CC(C)COc1cccc(C(=O)N[C@H](C(=O)O)C(C)C)c1.
What is the InChIKey of (2S)-3-methyl-2-[[3-(2-methylpropoxy)benzoyl]amino]butanoic acid?
The InChIKey is KBFKJCUIGRRQKS-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23NO4/c1-10(2)9-21-13-7-5-6-12(8-13)15(18)17-14(11(3)4)16(19)20/h5-8,10-11,14H,9H2,1-4H3,(H,17,18)(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[3-(2-methylpropoxy)benzoyl]amino]butanoic acid?
(2S)-3-methyl-2-[[3-(2-methylpropoxy)benzoyl]amino]butanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[3-(2-methylpropoxy)benzoyl]amino]butanoic acid is sourced from PubChem (CID 61136776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).