(2S)-2-[[4-(aminomethyl)benzoyl]amino]-3,3-dimethylbutanoic acid

C14H20N2O3 — CID 61160949

IUPAC(2S)-2-[[4-(aminomethyl)benzoyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1ccc(CN)cc1)C(=O)O
InChIInChI=1S/C14H20N2O3/c1-14(2,3)11(13(18)19)16-12(17)10-6-4-9(8-15)5-7-10/h4-7,11H,8,15H2,1-3H3,(H,16,17)(H,18,19)/t11-/m1/s1
InChIKeyVXEPXNYNQUQOJL-LLVKDONJSA-N
MW264.33 g/mol
LogP1.37
Rot. Bonds4

About (2S)-2-[[4-(aminomethyl)benzoyl]amino]-3,3-dimethylbutanoic acid

(2S)-2-[[4-(aminomethyl)benzoyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 61160949) has the molecular formula C14H20N2O3 and a molecular weight of 264.33 g/mol. Its IUPAC name is (2S)-2-[[4-(aminomethyl)benzoyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(aminomethyl)benzoyl]amino]-3,3-dimethylbutanoic acid
PubChem CID61160949
Molecular FormulaC14H20N2O3
Molecular Weight264.33 g/mol
Exact Mass264.15
IUPAC Name(2S)-2-[[4-(aminomethyl)benzoyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1ccc(CN)cc1)C(=O)O
InChIInChI=1S/C14H20N2O3/c1-14(2,3)11(13(18)19)16-12(17)10-6-4-9(8-15)5-7-10/h4-7,11H,8,15H2,1-3H3,(H,16,17)(H,18,19)/t11-/m1/s1
InChIKeyVXEPXNYNQUQOJL-LLVKDONJSA-N
XLogP1.37
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-4-(aminomethyl)benzamide;hydrochloride
CID 119320424
(2R)-3,3-dimethyl-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid
CID 93054892
(2S)-2-[(4-amino-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61161701
(2R)-2-[[4-(aminomethyl)benzoyl]amino]pentanoic acid
CID 113342255
4-(aminomethyl)-N-(2,2,6-trimethylheptan-3-yl)benzamide;hydrochloride
CID 119325324
2-[(3-amino-4-bromobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 107812985
4-(aminomethyl)-N-[(2R)-butan-2-yl]benzamide
CID 30046782
3,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)butanoic acid
CID 43467734
2-[(3-iodobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 43467790
4-(aminomethyl)-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 61464238
(2S)-3,3-dimethyl-2-(thiophene-3-carbonylamino)butanoic acid
CID 61143081
N-(1-amino-4,4-dimethylpentan-3-yl)-4-ethylbenzamide
CID 106357055

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(aminomethyl)benzoyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[[4-(aminomethyl)benzoyl]amino]-3,3-dimethylbutanoic acid (CID 61160949) is (2S)-2-[[4-(aminomethyl)benzoyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-(aminomethyl)benzoyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-(aminomethyl)benzoyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](NC(=O)c1ccc(CN)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(aminomethyl)benzoyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is VXEPXNYNQUQOJL-LLVKDONJSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-14(2,3)11(13(18)19)16-12(17)10-6-4-9(8-15)5-7-10/h4-7,11H,8,15H2,1-3H3,(H,16,17)(H,18,19)/t11-/m1/s1.
What are the key properties of (2S)-2-[[4-(aminomethyl)benzoyl]amino]-3,3-dimethylbutanoic acid?
(2S)-2-[[4-(aminomethyl)benzoyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 264.33 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(aminomethyl)benzoyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61160949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).