5-(carbamoylamino)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]pentanoic acid

C16H21N3O5S — CID 2965193

IUPAC5-(carbamoylamino)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]pentanoic acid
SMILESCC(C)(O)C#Cc1ccc(C(=O)NC(CCCNC(N)=O)C(=O)O)s1
InChIInChI=1S/C16H21N3O5S/c1-16(2,24)8-7-10-5-6-12(25-10)13(20)19-11(14(21)22)4-3-9-18-15(17)23/h5-6,11,24H,3-4,9H2,1-2H3,(H,19,20)(H,21,22)(H3,17,18,23)
InChIKeyBIFRHHQKSGTYHJ-UHFFFAOYSA-N
MW367.43 g/mol
LogP0.50
Rot. Bonds7

About 5-(carbamoylamino)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]pentanoic acid

5-(carbamoylamino)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]pentanoic acid (PubChem CID 2965193) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is 5-(carbamoylamino)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-(carbamoylamino)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]pentanoic acid
PubChem CID2965193
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Name5-(carbamoylamino)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]pentanoic acid
SMILESCC(C)(O)C#Cc1ccc(C(=O)NC(CCCNC(N)=O)C(=O)O)s1
InChIInChI=1S/C16H21N3O5S/c1-16(2,24)8-7-10-5-6-12(25-10)13(20)19-11(14(21)22)4-3-9-18-15(17)23/h5-6,11,24H,3-4,9H2,1-2H3,(H,19,20)(H,21,22)(H3,17,18,23)
InChIKeyBIFRHHQKSGTYHJ-UHFFFAOYSA-N
XLogP0.50
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 50.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-{[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-thienyl]carbonyl}-beta-alanine
CID 899046
N-{[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-thienyl]carbonyl}leucine
CID 2954905
1-{[5-(3-Hydroxy-3-methyl-1-butyn-1-yl)-2-thienyl]carbonyl}proline
CID 2965196
8-(2-Thienylcarbonyl)ornithine
CID 129691494
Thienylcarbonylornithine
CID 129847534
N-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]carbonyl}alanine
CID 4920170
2-{[5-(3-Hydroxy-3-methylbut-1-ynyl)-2-thienyl]carbonylamino}hexanoic acid
CID 4916486
2-[(5-Methylthiophene-2-carbonyl)amino]propanoic acid
CID 18073129
(2S)-2-amino-6-[(5-prop-1-en-2-ylthiophene-2-carbonyl)amino]hexanoic acid
CID 58481102
5-(Carbamoylamino)-2-[(4-methylthiophene-2-carbonyl)amino]pentanoic acid
CID 58753516
(2S)-2-amino-5-(thiophene-2-carbonylamino)pentanoic acid
CID 67328798
2-Amino-5-(thiophene-2-carbonylamino)pentanoic acid
CID 67328801

Frequently Asked Questions

What is the IUPAC name of 5-(carbamoylamino)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]pentanoic acid?
The IUPAC name of 5-(carbamoylamino)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]pentanoic acid (CID 2965193) is 5-(carbamoylamino)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 5-(carbamoylamino)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]pentanoic acid?
The canonical SMILES for 5-(carbamoylamino)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]pentanoic acid is CC(C)(O)C#Cc1ccc(C(=O)NC(CCCNC(N)=O)C(=O)O)s1.
What is the InChIKey of 5-(carbamoylamino)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]pentanoic acid?
The InChIKey is BIFRHHQKSGTYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-16(2,24)8-7-10-5-6-12(25-10)13(20)19-11(14(21)22)4-3-9-18-15(17)23/h5-6,11,24H,3-4,9H2,1-2H3,(H,19,20)(H,21,22)(H3,17,18,23).
What are the key properties of 5-(carbamoylamino)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]pentanoic acid?
5-(carbamoylamino)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]pentanoic acid has a molecular weight of 367.43 g/mol, XLogP of 0.50, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carbamoylamino)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 2965193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).