2-[butan-2-yl(phenoxycarbonyl)amino]acetic acid

C13H17NO4 — CID 54925597

IUPAC2-[butan-2-yl(phenoxycarbonyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)Oc1ccccc1
InChIInChI=1S/C13H17NO4/c1-3-10(2)14(9-12(15)16)13(17)18-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,15,16)
InChIKeyWYYVXHFRNDKOMW-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.37
Rot. Bonds5

About 2-[butan-2-yl(phenoxycarbonyl)amino]acetic acid

2-[butan-2-yl(phenoxycarbonyl)amino]acetic acid (PubChem CID 54925597) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[butan-2-yl(phenoxycarbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl(phenoxycarbonyl)amino]acetic acid
PubChem CID54925597
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[butan-2-yl(phenoxycarbonyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)Oc1ccccc1
InChIInChI=1S/C13H17NO4/c1-3-10(2)14(9-12(15)16)13(17)18-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,15,16)
InChIKeyWYYVXHFRNDKOMW-UHFFFAOYSA-N
XLogP2.37
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[butan-2-yl-(3-methoxybenzoyl)amino]acetic acid
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phenyl N-(3-aminopropyl)-N-propan-2-ylcarbamate
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2-[butan-2-yl-[2-(4-ethoxyphenoxy)acetyl]amino]acetic acid
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2-[butan-2-yl-[2-(2-chlorophenyl)sulfanylacetyl]amino]acetic acid
CID 60829065
2-[butan-2-yl-[2-(2-chlorophenyl)acetyl]amino]acetic acid
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2-[[(2R)-2-amino-3-phenylpropanoyl]-butan-2-ylamino]acetic acid
CID 78985735
phenyl N-ethoxy-N-[ethoxy(phenoxycarbonyl)amino]carbamate
CID 168878000
2-[butan-2-yl-[2-(2-chlorophenoxy)acetyl]amino]acetic acid
CID 60829928
2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1-phenylpropan-2-yl]amino]acetic acid
CID 57126897
2-[butan-2-yl-[2-(4-methylphenoxy)acetyl]amino]acetic acid
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2-[butan-2-yl-(2-naphthalen-1-ylacetyl)amino]acetic acid
CID 119955311

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl(phenoxycarbonyl)amino]acetic acid?
The IUPAC name of 2-[butan-2-yl(phenoxycarbonyl)amino]acetic acid (CID 54925597) is 2-[butan-2-yl(phenoxycarbonyl)amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl(phenoxycarbonyl)amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl(phenoxycarbonyl)amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)Oc1ccccc1.
What is the InChIKey of 2-[butan-2-yl(phenoxycarbonyl)amino]acetic acid?
The InChIKey is WYYVXHFRNDKOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-10(2)14(9-12(15)16)13(17)18-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,15,16).
What are the key properties of 2-[butan-2-yl(phenoxycarbonyl)amino]acetic acid?
2-[butan-2-yl(phenoxycarbonyl)amino]acetic acid has a molecular weight of 251.28 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl(phenoxycarbonyl)amino]acetic acid is sourced from PubChem (CID 54925597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).