(2R)-5-amino-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]-5-oxopentanoic acid

C12H17N3O4S — CID 107831006

IUPAC(2R)-5-amino-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]-5-oxopentanoic acid
SMILESCc1ccsc1CNC(=O)N[C@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C12H17N3O4S/c1-7-4-5-20-9(7)6-14-12(19)15-8(11(17)18)2-3-10(13)16/h4-5,8H,2-3,6H2,1H3,(H2,13,16)(H,17,18)(H2,14,15,19)/t8-/m1/s1
InChIKeyWZYUCWIGCIQBKF-MRVPVSSYSA-N
MW299.35 g/mol
LogP0.57
Rot. Bonds7

About (2R)-5-amino-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]-5-oxopentanoic acid

(2R)-5-amino-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]-5-oxopentanoic acid (PubChem CID 107831006) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is (2R)-5-amino-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-5-amino-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]-5-oxopentanoic acid
PubChem CID107831006
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name(2R)-5-amino-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]-5-oxopentanoic acid
SMILESCc1ccsc1CNC(=O)N[C@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C12H17N3O4S/c1-7-4-5-20-9(7)6-14-12(19)15-8(11(17)18)2-3-10(13)16/h4-5,8H,2-3,6H2,1H3,(H2,13,16)(H,17,18)(H2,14,15,19)/t8-/m1/s1
InChIKeyWZYUCWIGCIQBKF-MRVPVSSYSA-N
XLogP0.57
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-hydroxy-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid
CID 107828406
(2S)-5-amino-2-(benzylcarbamoylamino)-5-oxopentanoic acid
CID 61181145
(2R)-3,3-dimethyl-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid
CID 113353255
(2R)-4-amino-2-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 107828411
1-(5-methylhexan-2-yl)-3-[(3-methylthiophen-2-yl)methyl]urea
CID 78880733
(2S)-5-amino-2-[(3-methyl-2-pyridinyl)methylcarbamoylamino]-5-oxopentanoic acid
CID 63309082
(2R)-5-amino-2-[(1-methylcyclopentyl)methylcarbamoylamino]-5-oxopentanoic acid
CID 107830897
1-(4-hydroxy-3-methylbutan-2-yl)-3-[(3-methylthiophen-2-yl)methyl]urea
CID 111454882
(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
(2S)-5-amino-2-[(3,4-dimethylphenyl)carbamoylamino]-5-oxopentanoic acid
CID 61191311
2-[(3-methylthiophen-2-yl)methylcarbamoyl]butanoic acid
CID 115186004

Frequently Asked Questions

What is the IUPAC name of (2R)-5-amino-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]-5-oxopentanoic acid?
The IUPAC name of (2R)-5-amino-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]-5-oxopentanoic acid (CID 107831006) is (2R)-5-amino-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2R)-5-amino-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]-5-oxopentanoic acid?
The canonical SMILES for (2R)-5-amino-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]-5-oxopentanoic acid is Cc1ccsc1CNC(=O)N[C@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2R)-5-amino-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]-5-oxopentanoic acid?
The InChIKey is WZYUCWIGCIQBKF-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-7-4-5-20-9(7)6-14-12(19)15-8(11(17)18)2-3-10(13)16/h4-5,8H,2-3,6H2,1H3,(H2,13,16)(H,17,18)(H2,14,15,19)/t8-/m1/s1.
What are the key properties of (2R)-5-amino-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]-5-oxopentanoic acid?
(2R)-5-amino-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]-5-oxopentanoic acid has a molecular weight of 299.35 g/mol, XLogP of 0.57, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-amino-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 107831006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).