2-[(1-amino-1-oxobutan-2-yl)amino]-2-phenylacetic acid

C12H16N2O3 — CID 62901018

IUPAC2-[(1-amino-1-oxobutan-2-yl)amino]-2-phenylacetic acid
SMILESCCC(NC(C(=O)O)c1ccccc1)C(N)=O
InChIInChI=1S/C12H16N2O3/c1-2-9(11(13)15)14-10(12(16)17)8-6-4-3-5-7-8/h3-7,9-10,14H,2H2,1H3,(H2,13,15)(H,16,17)
InChIKeyFNSQTLLTUIIPIY-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.67
Rot. Bonds6

About 2-[(1-amino-1-oxobutan-2-yl)amino]-2-phenylacetic acid

2-[(1-amino-1-oxobutan-2-yl)amino]-2-phenylacetic acid (PubChem CID 62901018) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-[(1-amino-1-oxobutan-2-yl)amino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[(1-amino-1-oxobutan-2-yl)amino]-2-phenylacetic acid
PubChem CID62901018
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-[(1-amino-1-oxobutan-2-yl)amino]-2-phenylacetic acid
SMILESCCC(NC(C(=O)O)c1ccccc1)C(N)=O
InChIInChI=1S/C12H16N2O3/c1-2-9(11(13)15)14-10(12(16)17)8-6-4-3-5-7-8/h3-7,9-10,14H,2H2,1H3,(H2,13,15)(H,16,17)
InChIKeyFNSQTLLTUIIPIY-UHFFFAOYSA-N
XLogP0.67
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-phenylethylamino)butanamide
CID 62899453
(2R)-2-[[(2R)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-2-phenylacetic acid
CID 140552299
2-[(1-amino-1-oxobutan-2-yl)amino]butanamide
CID 174420695
2-(3-phenylbutylamino)butanamide
CID 55153879
2-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]amino]-2-phenylacetic acid
CID 62109350
(2S)-2-(benzylamino)butanamide
CID 131998527
(2S)-2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-3-methylbutanamide
CID 66657959
(2S)-2-(2-ethylbutylamino)-2-phenylacetic acid
CID 122038582
2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-2-phenylacetic acid
CID 55036307
(2R)-2-phenylbutanamide
CID 139147476
ethane;2-phenyl-2-(propanoylamino)acetic acid
CID 169177605
(2R)-2-phenyl-2-[[(1S)-1-phenylethyl]amino]acetamide
CID 33398197

Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-1-oxobutan-2-yl)amino]-2-phenylacetic acid?
The IUPAC name of 2-[(1-amino-1-oxobutan-2-yl)amino]-2-phenylacetic acid (CID 62901018) is 2-[(1-amino-1-oxobutan-2-yl)amino]-2-phenylacetic acid.
What is the SMILES notation for 2-[(1-amino-1-oxobutan-2-yl)amino]-2-phenylacetic acid?
The canonical SMILES for 2-[(1-amino-1-oxobutan-2-yl)amino]-2-phenylacetic acid is CCC(NC(C(=O)O)c1ccccc1)C(N)=O.
What is the InChIKey of 2-[(1-amino-1-oxobutan-2-yl)amino]-2-phenylacetic acid?
The InChIKey is FNSQTLLTUIIPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-2-9(11(13)15)14-10(12(16)17)8-6-4-3-5-7-8/h3-7,9-10,14H,2H2,1H3,(H2,13,15)(H,16,17).
What are the key properties of 2-[(1-amino-1-oxobutan-2-yl)amino]-2-phenylacetic acid?
2-[(1-amino-1-oxobutan-2-yl)amino]-2-phenylacetic acid has a molecular weight of 236.27 g/mol, XLogP of 0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-1-oxobutan-2-yl)amino]-2-phenylacetic acid is sourced from PubChem (CID 62901018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).