(2S)-4-amino-4-oxo-2-(thian-4-ylcarbamoylamino)butanoic acid

C10H17N3O4S — CID 104870671

IUPAC(2S)-4-amino-4-oxo-2-(thian-4-ylcarbamoylamino)butanoic acid
SMILESNC(=O)C[C@H](NC(=O)NC1CCSCC1)C(=O)O
InChIInChI=1S/C10H17N3O4S/c11-8(14)5-7(9(15)16)13-10(17)12-6-1-3-18-4-2-6/h6-7H,1-5H2,(H2,11,14)(H,15,16)(H2,12,13,17)/t7-/m0/s1
InChIKeyMPABGVOLWSLJQX-ZETCQYMHSA-N
MW275.33 g/mol
LogP-0.49
Rot. Bonds5

About (2S)-4-amino-4-oxo-2-(thian-4-ylcarbamoylamino)butanoic acid

(2S)-4-amino-4-oxo-2-(thian-4-ylcarbamoylamino)butanoic acid (PubChem CID 104870671) has the molecular formula C10H17N3O4S and a molecular weight of 275.33 g/mol. Its IUPAC name is (2S)-4-amino-4-oxo-2-(thian-4-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-4-oxo-2-(thian-4-ylcarbamoylamino)butanoic acid
PubChem CID104870671
Molecular FormulaC10H17N3O4S
Molecular Weight275.33 g/mol
Exact Mass275.09
IUPAC Name(2S)-4-amino-4-oxo-2-(thian-4-ylcarbamoylamino)butanoic acid
SMILESNC(=O)C[C@H](NC(=O)NC1CCSCC1)C(=O)O
InChIInChI=1S/C10H17N3O4S/c11-8(14)5-7(9(15)16)13-10(17)12-6-1-3-18-4-2-6/h6-7H,1-5H2,(H2,11,14)(H,15,16)(H2,12,13,17)/t7-/m0/s1
InChIKeyMPABGVOLWSLJQX-ZETCQYMHSA-N
XLogP-0.49
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-amino-2-[(3,4-dimethylcyclohexyl)carbamoylamino]-4-oxobutanoic acid
CID 107828111
4-amino-2-[(3-methoxycyclobutyl)carbamoylamino]-4-oxobutanoic acid
CID 114120290
4-amino-2-[(3-methoxycyclopentyl)carbamoylamino]-4-oxobutanoic acid
CID 114118253
(2R)-5-amino-2-(cyclooctylcarbamoylamino)-5-oxopentanoic acid
CID 107830466
(2S)-5-amino-5-oxo-2-(thian-3-ylcarbamoylamino)pentanoic acid
CID 113364258
(2S)-4-amino-2-[(2,4-dimethylcyclohexyl)carbamoylamino]-4-oxobutanoic acid
CID 63998195
(2S)-4-amino-2-(cyclobutylmethylcarbamoylamino)-4-oxobutanoic acid
CID 63714418
(2R)-4-amino-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)-4-oxobutanoic acid
CID 107828479
4-methylsulfonyl-2-(thiolan-3-ylcarbamoylamino)butanoic acid
CID 113364149
(2S)-4-amino-2-[[2-(cyclopropylamino)acetyl]amino]-4-oxobutanoic acid
CID 107824702
(2S)-4-amino-4-oxo-2-(propan-2-ylcarbamoylamino)butanoic acid
CID 28737850
4-amino-2-(ethylcarbamoylamino)-4-oxobutanoic acid
CID 43164836

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-4-oxo-2-(thian-4-ylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-4-amino-4-oxo-2-(thian-4-ylcarbamoylamino)butanoic acid (CID 104870671) is (2S)-4-amino-4-oxo-2-(thian-4-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-amino-4-oxo-2-(thian-4-ylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-4-amino-4-oxo-2-(thian-4-ylcarbamoylamino)butanoic acid is NC(=O)C[C@H](NC(=O)NC1CCSCC1)C(=O)O.
What is the InChIKey of (2S)-4-amino-4-oxo-2-(thian-4-ylcarbamoylamino)butanoic acid?
The InChIKey is MPABGVOLWSLJQX-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H17N3O4S/c11-8(14)5-7(9(15)16)13-10(17)12-6-1-3-18-4-2-6/h6-7H,1-5H2,(H2,11,14)(H,15,16)(H2,12,13,17)/t7-/m0/s1.
What are the key properties of (2S)-4-amino-4-oxo-2-(thian-4-ylcarbamoylamino)butanoic acid?
(2S)-4-amino-4-oxo-2-(thian-4-ylcarbamoylamino)butanoic acid has a molecular weight of 275.33 g/mol, XLogP of -0.49, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-4-oxo-2-(thian-4-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 104870671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).