(2S)-2-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]hexanoic acid

C14H21N3O4S — CID 120615623

IUPAC(2S)-2-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CC(NC(N)=O)c1cccs1)C(=O)O
InChIInChI=1S/C14H21N3O4S/c1-2-3-5-9(13(19)20)16-12(18)8-10(17-14(15)21)11-6-4-7-22-11/h4,6-7,9-10H,2-3,5,8H2,1H3,(H,16,18)(H,19,20)(H3,15,17,21)/t9-,10?/m0/s1
InChIKeyUXNMQUNEVDNIBJ-RGURZIINSA-N
MW327.41 g/mol
LogP1.61
Rot. Bonds9

About (2S)-2-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]hexanoic acid

(2S)-2-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]hexanoic acid (PubChem CID 120615623) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is (2S)-2-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]hexanoic acid
PubChem CID120615623
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name(2S)-2-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CC(NC(N)=O)c1cccs1)C(=O)O
InChIInChI=1S/C14H21N3O4S/c1-2-3-5-9(13(19)20)16-12(18)8-10(17-14(15)21)11-6-4-7-22-11/h4,6-7,9-10H,2-3,5,8H2,1H3,(H,16,18)(H,19,20)(H3,15,17,21)/t9-,10?/m0/s1
InChIKeyUXNMQUNEVDNIBJ-RGURZIINSA-N
XLogP1.61
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]hexanoic acid with MolForge

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Related Compounds

3-(carbamoylamino)-N-(3-methylbutan-2-yl)-3-thiophen-2-ylpropanamide
CID 47137941
(3S)-3-(carbamoylamino)-N-[(2S)-3-methylbutan-2-yl]-3-thiophen-2-ylpropanamide
CID 94193166
(2S)-2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4-hydroxybutanoic acid
CID 107821614
3-(carbamoylamino)-N-(2-methyl-1-phenylpropyl)-3-thiophen-2-ylpropanamide
CID 134024602
[3-(2-benzoylhydrazinyl)-3-oxo-1-thiophen-2-ylpropyl]urea
CID 134011246
N-(3-aminopropyl)-3-(carbamoylamino)-3-thiophen-2-ylpropanamide
CID 119407113
N-(4-anilinophenyl)-3-(carbamoylamino)-3-thiophen-2-ylpropanamide
CID 75866480
4-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]-2,2-dimethylbutanoic acid
CID 122126169
(2R)-4-amino-4-oxo-2-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid
CID 107826912
(2S)-4-amino-4-oxo-2-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid
CID 63719214
2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-3-methoxypropanoic acid
CID 81085010
3-[(5-amino-2-methylpentanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 104684115

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]hexanoic acid (CID 120615623) is (2S)-2-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]hexanoic acid is CCCC[C@H](NC(=O)CC(NC(N)=O)c1cccs1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]hexanoic acid?
The InChIKey is UXNMQUNEVDNIBJ-RGURZIINSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-2-3-5-9(13(19)20)16-12(18)8-10(17-14(15)21)11-6-4-7-22-11/h4,6-7,9-10H,2-3,5,8H2,1H3,(H,16,18)(H,19,20)(H3,15,17,21)/t9-,10?/m0/s1.
What are the key properties of (2S)-2-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]hexanoic acid?
(2S)-2-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]hexanoic acid has a molecular weight of 327.41 g/mol, XLogP of 1.61, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 120615623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).