(2S)-2-(thiophen-2-ylmethylcarbamoylamino)propanoic acid

C9H12N2O3S — CID 5389745

IUPAC(2S)-2-(thiophen-2-ylmethylcarbamoylamino)propanoic acid
SMILESC[C@H](NC(=O)NCc1cccs1)C(=O)O
InChIInChI=1S/C9H12N2O3S/c1-6(8(12)13)11-9(14)10-5-7-3-2-4-15-7/h2-4,6H,5H2,1H3,(H,12,13)(H2,10,11,14)/t6-/m0/s1
InChIKeyIVVJGFLQVZDJEV-LURJTMIESA-N
MW228.27 g/mol
LogP1.02
Rot. Bonds4

About (2S)-2-(thiophen-2-ylmethylcarbamoylamino)propanoic acid

(2S)-2-(thiophen-2-ylmethylcarbamoylamino)propanoic acid (PubChem CID 5389745) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is (2S)-2-(thiophen-2-ylmethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(thiophen-2-ylmethylcarbamoylamino)propanoic acid
PubChem CID5389745
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name(2S)-2-(thiophen-2-ylmethylcarbamoylamino)propanoic acid
SMILESC[C@H](NC(=O)NCc1cccs1)C(=O)O
InChIInChI=1S/C9H12N2O3S/c1-6(8(12)13)11-9(14)10-5-7-3-2-4-15-7/h2-4,6H,5H2,1H3,(H,12,13)(H2,10,11,14)/t6-/m0/s1
InChIKeyIVVJGFLQVZDJEV-LURJTMIESA-N
XLogP1.02
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-Thien-2-ylthiazolidine-4-carboxylic acid
CID 98151
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (2S)-2-(carbamoylamino)propanoate
CID 2448225
methyl N-[(thiophen-2-ylmethyl)carbamoyl]-L-valinate
CID 663465
N-[(thiophen-2-ylmethyl)carbamoyl]-L-valine
CID 664365
Thenoyl methionate
CID 40542948
methyl N-[(thiophen-2-ylmethyl)carbamoyl]-L-methioninate
CID 663481
(2S,3R)-methyl 3-methyl-2-(3-(thiophen-2-ylmethyl)ureido)pentanoate
CID 663927
(2S,3R)-3-methyl-2-(3-(thiophen-2-ylmethyl)ureido)pentanoic acid
CID 664318
N-[(thiophen-2-ylmethyl)carbamoyl]-L-methionine
CID 664979
({[Cyclopentyl(thien-2-ylmethyl)amino]-carbonothioyl}amino)acetic acid
CID 773746
3-(Carbamoylamino)-3-(thiophen-2-yl)propanoic acid
CID 42930597
(2S,4R)-2-(thiophen-2-yl)thiazolidine-4-carboxylic acid
CID 686595

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(thiophen-2-ylmethylcarbamoylamino)propanoic acid?
The IUPAC name of (2S)-2-(thiophen-2-ylmethylcarbamoylamino)propanoic acid (CID 5389745) is (2S)-2-(thiophen-2-ylmethylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(thiophen-2-ylmethylcarbamoylamino)propanoic acid?
The canonical SMILES for (2S)-2-(thiophen-2-ylmethylcarbamoylamino)propanoic acid is C[C@H](NC(=O)NCc1cccs1)C(=O)O.
What is the InChIKey of (2S)-2-(thiophen-2-ylmethylcarbamoylamino)propanoic acid?
The InChIKey is IVVJGFLQVZDJEV-LURJTMIESA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-6(8(12)13)11-9(14)10-5-7-3-2-4-15-7/h2-4,6H,5H2,1H3,(H,12,13)(H2,10,11,14)/t6-/m0/s1.
What are the key properties of (2S)-2-(thiophen-2-ylmethylcarbamoylamino)propanoic acid?
(2S)-2-(thiophen-2-ylmethylcarbamoylamino)propanoic acid has a molecular weight of 228.27 g/mol, XLogP of 1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(thiophen-2-ylmethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 5389745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).