(2S)-4-amino-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid

C12H16N4O4 — CID 63719043

IUPAC(2S)-4-amino-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESCc1ccc(CNC(=O)N[C@@H](CC(N)=O)C(=O)O)cn1
InChIInChI=1S/C12H16N4O4/c1-7-2-3-8(5-14-7)6-15-12(20)16-9(11(18)19)4-10(13)17/h2-3,5,9H,4,6H2,1H3,(H2,13,17)(H,18,19)(H2,15,16,20)/t9-/m0/s1
InChIKeyKIVGMQDIFKEWCZ-VIFPVBQESA-N
MW280.28 g/mol
LogP-0.48
Rot. Bonds6

About (2S)-4-amino-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid

(2S)-4-amino-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid (PubChem CID 63719043) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is (2S)-4-amino-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid
PubChem CID63719043
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name(2S)-4-amino-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESCc1ccc(CNC(=O)N[C@@H](CC(N)=O)C(=O)O)cn1
InChIInChI=1S/C12H16N4O4/c1-7-2-3-8(5-14-7)6-15-12(20)16-9(11(18)19)4-10(13)17/h2-3,5,9H,4,6H2,1H3,(H2,13,17)(H,18,19)(H2,15,16,20)/t9-/m0/s1
InChIKeyKIVGMQDIFKEWCZ-VIFPVBQESA-N
XLogP-0.48
TPSA134.41 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]pentanoic acid
CID 94913044
4-amino-2-(benzylcarbamoylamino)-4-oxobutanoic acid
CID 61183397
(2R)-3-methyl-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]butanoic acid
CID 79010063
3-methyl-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]butanoic acid
CID 55139744
(2S)-4-amino-2-[(4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63715060
4-amino-2-[(4-chlorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 61192320
(2S)-4-amino-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63719403
(2R)-4-amino-2-[(4-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 107827471
1-ethyl-3-[(6-methyl-3-pyridinyl)methyl]urea
CID 115583860
(2R)-4-amino-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 107827478
(2S)-4-amino-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63719224
4-amino-4-oxo-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid
CID 63244227

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid (CID 63719043) is (2S)-4-amino-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid is Cc1ccc(CNC(=O)N[C@@H](CC(N)=O)C(=O)O)cn1.
What is the InChIKey of (2S)-4-amino-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid?
The InChIKey is KIVGMQDIFKEWCZ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16N4O4/c1-7-2-3-8(5-14-7)6-15-12(20)16-9(11(18)19)4-10(13)17/h2-3,5,9H,4,6H2,1H3,(H2,13,17)(H,18,19)(H2,15,16,20)/t9-/m0/s1.
What are the key properties of (2S)-4-amino-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid?
(2S)-4-amino-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid has a molecular weight of 280.28 g/mol, XLogP of -0.48, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 63719043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).