(2S)-5-amino-2-[(3-methyl-2-pyridinyl)methylcarbamoylamino]-5-oxopentanoic acid

C13H18N4O4 — CID 63309082

IUPAC(2S)-5-amino-2-[(3-methyl-2-pyridinyl)methylcarbamoylamino]-5-oxopentanoic acid
SMILESCc1cccnc1CNC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C13H18N4O4/c1-8-3-2-6-15-10(8)7-16-13(21)17-9(12(19)20)4-5-11(14)18/h2-3,6,9H,4-5,7H2,1H3,(H2,14,18)(H,19,20)(H2,16,17,21)/t9-/m0/s1
InChIKeyMGOLATNEZADNMM-VIFPVBQESA-N
MW294.31 g/mol
LogP-0.09
Rot. Bonds7

About (2S)-5-amino-2-[(3-methyl-2-pyridinyl)methylcarbamoylamino]-5-oxopentanoic acid

(2S)-5-amino-2-[(3-methyl-2-pyridinyl)methylcarbamoylamino]-5-oxopentanoic acid (PubChem CID 63309082) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is (2S)-5-amino-2-[(3-methyl-2-pyridinyl)methylcarbamoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[(3-methyl-2-pyridinyl)methylcarbamoylamino]-5-oxopentanoic acid
PubChem CID63309082
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name(2S)-5-amino-2-[(3-methyl-2-pyridinyl)methylcarbamoylamino]-5-oxopentanoic acid
SMILESCc1cccnc1CNC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C13H18N4O4/c1-8-3-2-6-15-10(8)7-16-13(21)17-9(12(19)20)4-5-11(14)18/h2-3,6,9H,4-5,7H2,1H3,(H2,14,18)(H,19,20)(H2,16,17,21)/t9-/m0/s1
InChIKeyMGOLATNEZADNMM-VIFPVBQESA-N
XLogP-0.09
TPSA134.41 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-5-amino-2-(benzylcarbamoylamino)-5-oxopentanoic acid
CID 61181145
2-methyl-3-[(3-methyl-2-pyridinyl)methylcarbamoylamino]propanoic acid
CID 55205966
(2R)-5-amino-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 107831006
1-(1-hydroxypropan-2-yl)-3-[(3-methyl-2-pyridinyl)methyl]urea
CID 111104369
4-[(3-methyl-2-pyridinyl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122000992
2-amino-N-[(3-methyl-2-pyridinyl)methyl]propanamide
CID 63306534
2-[(3-ethyl-2-pyridinyl)methylcarbamoylamino]-4-methoxybutanoic acid
CID 82731415
(2R)-5-amino-5-oxo-2-(1,3-thiazol-4-ylmethylcarbamoylamino)pentanoic acid
CID 98583925
(2R)-5-amino-2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 106037774
5-methoxy-2-[[2-(3-methyl-2-pyridinyl)acetyl]amino]-5-oxopentanoic acid
CID 107147311
4-[(3-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid
CID 55205773
2-amino-N-[(3-methyl-2-pyridinyl)methyl]butanediamide
CID 63306615

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[(3-methyl-2-pyridinyl)methylcarbamoylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[(3-methyl-2-pyridinyl)methylcarbamoylamino]-5-oxopentanoic acid (CID 63309082) is (2S)-5-amino-2-[(3-methyl-2-pyridinyl)methylcarbamoylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[(3-methyl-2-pyridinyl)methylcarbamoylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[(3-methyl-2-pyridinyl)methylcarbamoylamino]-5-oxopentanoic acid is Cc1cccnc1CNC(=O)N[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[(3-methyl-2-pyridinyl)methylcarbamoylamino]-5-oxopentanoic acid?
The InChIKey is MGOLATNEZADNMM-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18N4O4/c1-8-3-2-6-15-10(8)7-16-13(21)17-9(12(19)20)4-5-11(14)18/h2-3,6,9H,4-5,7H2,1H3,(H2,14,18)(H,19,20)(H2,16,17,21)/t9-/m0/s1.
What are the key properties of (2S)-5-amino-2-[(3-methyl-2-pyridinyl)methylcarbamoylamino]-5-oxopentanoic acid?
(2S)-5-amino-2-[(3-methyl-2-pyridinyl)methylcarbamoylamino]-5-oxopentanoic acid has a molecular weight of 294.31 g/mol, XLogP of -0.09, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[(3-methyl-2-pyridinyl)methylcarbamoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 63309082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).