2-[(4-tert-butylbenzoyl)amino]acetic acid

C13H17NO3 — CID 703947

IUPAC2-[(4-tert-butylbenzoyl)amino]acetic acid
SMILESCC(C)(C)c1ccc(C(=O)NCC(=O)O)cc1
InChIInChI=1S/C13H17NO3/c1-13(2,3)10-6-4-9(5-7-10)12(17)14-8-11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyDGHGSRKOCYEOSW-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.80
Rot. Bonds3

About 2-[(4-tert-butylbenzoyl)amino]acetic acid

2-[(4-tert-butylbenzoyl)amino]acetic acid (PubChem CID 703947) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-[(4-tert-butylbenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-tert-butylbenzoyl)amino]acetic acid
PubChem CID703947
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-[(4-tert-butylbenzoyl)amino]acetic acid
SMILESCC(C)(C)c1ccc(C(=O)NCC(=O)O)cc1
InChIInChI=1S/C13H17NO3/c1-13(2,3)10-6-4-9(5-7-10)12(17)14-8-11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyDGHGSRKOCYEOSW-UHFFFAOYSA-N
XLogP1.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Hippuric Acid
CID 464
Betamipron
CID 71651
N-benzoylglycinate
CID 4402710
N-(2-Iodobenzoyl)glycine
CID 8614
2-Methylhippuric Acid
CID 91637
Iodohippurate Sodium
CID 23689317
Methyl hippurate
CID 14566
4-(1,1-Dimethylethyl)-N-(phenylmethyl)benzamide
CID 809338
Hippuric acid, monosodium salt
CID 516953
Iodohippurate Sodium I-131
CID 23663553
3-Methylhippuric Acid
CID 99223
4-Tert-butyl-N-(2-phenylethyl)benzamide
CID 809340

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylbenzoyl)amino]acetic acid?
The IUPAC name of 2-[(4-tert-butylbenzoyl)amino]acetic acid (CID 703947) is 2-[(4-tert-butylbenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-tert-butylbenzoyl)amino]acetic acid?
The canonical SMILES for 2-[(4-tert-butylbenzoyl)amino]acetic acid is CC(C)(C)c1ccc(C(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[(4-tert-butylbenzoyl)amino]acetic acid?
The InChIKey is DGHGSRKOCYEOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(2,3)10-6-4-9(5-7-10)12(17)14-8-11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 2-[(4-tert-butylbenzoyl)amino]acetic acid?
2-[(4-tert-butylbenzoyl)amino]acetic acid has a molecular weight of 235.28 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylbenzoyl)amino]acetic acid is sourced from PubChem (CID 703947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).