5-(carbamoylamino)-2-[(4-methylthiophene-2-carbonyl)amino]pentanoic acid

C12H17N3O4S — CID 58753516

IUPAC5-(carbamoylamino)-2-[(4-methylthiophene-2-carbonyl)amino]pentanoic acid
SMILESCc1csc(C(=O)NC(CCCNC(N)=O)C(=O)O)c1
InChIInChI=1S/C12H17N3O4S/c1-7-5-9(20-6-7)10(16)15-8(11(17)18)3-2-4-14-12(13)19/h5-6,8H,2-4H2,1H3,(H,15,16)(H,17,18)(H3,13,14,19)
InChIKeyMGGWGIDKRXCZLQ-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.69
Rot. Bonds7

About 5-(carbamoylamino)-2-[(4-methylthiophene-2-carbonyl)amino]pentanoic acid

5-(carbamoylamino)-2-[(4-methylthiophene-2-carbonyl)amino]pentanoic acid (PubChem CID 58753516) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 5-(carbamoylamino)-2-[(4-methylthiophene-2-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name5-(carbamoylamino)-2-[(4-methylthiophene-2-carbonyl)amino]pentanoic acid
PubChem CID58753516
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name5-(carbamoylamino)-2-[(4-methylthiophene-2-carbonyl)amino]pentanoic acid
SMILESCc1csc(C(=O)NC(CCCNC(N)=O)C(=O)O)c1
InChIInChI=1S/C12H17N3O4S/c1-7-5-9(20-6-7)10(16)15-8(11(17)18)3-2-4-14-12(13)19/h5-6,8H,2-4H2,1H3,(H,15,16)(H,17,18)(H3,13,14,19)
InChIKeyMGGWGIDKRXCZLQ-UHFFFAOYSA-N
XLogP0.69
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 ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(carbamoylamino)-2-[(4-methylthiophene-2-carbonyl)amino]pentanoic acid?
The IUPAC name of 5-(carbamoylamino)-2-[(4-methylthiophene-2-carbonyl)amino]pentanoic acid (CID 58753516) is 5-(carbamoylamino)-2-[(4-methylthiophene-2-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 5-(carbamoylamino)-2-[(4-methylthiophene-2-carbonyl)amino]pentanoic acid?
The canonical SMILES for 5-(carbamoylamino)-2-[(4-methylthiophene-2-carbonyl)amino]pentanoic acid is Cc1csc(C(=O)NC(CCCNC(N)=O)C(=O)O)c1.
What is the InChIKey of 5-(carbamoylamino)-2-[(4-methylthiophene-2-carbonyl)amino]pentanoic acid?
The InChIKey is MGGWGIDKRXCZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-7-5-9(20-6-7)10(16)15-8(11(17)18)3-2-4-14-12(13)19/h5-6,8H,2-4H2,1H3,(H,15,16)(H,17,18)(H3,13,14,19).
What are the key properties of 5-(carbamoylamino)-2-[(4-methylthiophene-2-carbonyl)amino]pentanoic acid?
5-(carbamoylamino)-2-[(4-methylthiophene-2-carbonyl)amino]pentanoic acid has a molecular weight of 299.35 g/mol, XLogP of 0.69, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carbamoylamino)-2-[(4-methylthiophene-2-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 58753516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).