(2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylcarbamoylamino)butanoic acid

C12H16N4O4 — CID 63714896

IUPAC(2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylcarbamoylamino)butanoic acid
SMILESNC(=O)C[C@H](NC(=O)NCCc1ccccn1)C(=O)O
InChIInChI=1S/C12H16N4O4/c13-10(17)7-9(11(18)19)16-12(20)15-6-4-8-3-1-2-5-14-8/h1-3,5,9H,4,6-7H2,(H2,13,17)(H,18,19)(H2,15,16,20)/t9-/m0/s1
InChIKeyCMFLGRAYDCTCRM-VIFPVBQESA-N
MW280.28 g/mol
LogP-0.75
Rot. Bonds7

About (2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylcarbamoylamino)butanoic acid

(2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylcarbamoylamino)butanoic acid (PubChem CID 63714896) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is (2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylcarbamoylamino)butanoic acid
PubChem CID63714896
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name(2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylcarbamoylamino)butanoic acid
SMILESNC(=O)C[C@H](NC(=O)NCCc1ccccn1)C(=O)O
InChIInChI=1S/C12H16N4O4/c13-10(17)7-9(11(18)19)16-12(20)15-6-4-8-3-1-2-5-14-8/h1-3,5,9H,4,6-7H2,(H2,13,17)(H,18,19)(H2,15,16,20)/t9-/m0/s1
InChIKeyCMFLGRAYDCTCRM-VIFPVBQESA-N
XLogP-0.75
TPSA134.41 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-methoxy-4-oxo-2-(2-pyridin-2-ylethylcarbamoylamino)butanoic acid
CID 63307272
2-(2-pyridin-2-ylethylcarbamoylamino)pentanoic acid
CID 61183979
(2R)-4-amino-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 107826008
1-(1-phenylethyl)-3-(2-pyridin-2-ylethyl)urea
CID 47134004
4-amino-4-oxo-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
CID 60864910
(2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
CID 63715727
(2S)-4-amino-2-[2-(furan-2-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 63716616
(2R)-4-amino-4-oxo-2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid
CID 107826189
4-amino-2-(benzylcarbamoylamino)-4-oxobutanoic acid
CID 61183397
(2S)-4-amino-4-oxo-2-(pyrimidin-2-ylcarbamoylamino)butanoic acid
CID 63714897
(2S)-4-amino-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 106403863
(2S)-4-amino-4-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 64525694

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylcarbamoylamino)butanoic acid (CID 63714896) is (2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylcarbamoylamino)butanoic acid is NC(=O)C[C@H](NC(=O)NCCc1ccccn1)C(=O)O.
What is the InChIKey of (2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylcarbamoylamino)butanoic acid?
The InChIKey is CMFLGRAYDCTCRM-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16N4O4/c13-10(17)7-9(11(18)19)16-12(20)15-6-4-8-3-1-2-5-14-8/h1-3,5,9H,4,6-7H2,(H2,13,17)(H,18,19)(H2,15,16,20)/t9-/m0/s1.
What are the key properties of (2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylcarbamoylamino)butanoic acid?
(2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylcarbamoylamino)butanoic acid has a molecular weight of 280.28 g/mol, XLogP of -0.75, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 63714896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).