(2S)-2-hydroxy-4-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid

C12H18N2O4S — CID 107838978

IUPAC(2S)-2-hydroxy-4-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid
SMILESCC(Cc1ccsc1)NC(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C12H18N2O4S/c1-8(6-9-3-5-19-7-9)14-12(18)13-4-2-10(15)11(16)17/h3,5,7-8,10,15H,2,4,6H2,1H3,(H,16,17)(H2,13,14,18)/t8?,10-/m0/s1
InChIKeyUUXWMIWFXDQRRJ-HTLJXXAVSA-N
MW286.35 g/mol
LogP0.81
Rot. Bonds7

About (2S)-2-hydroxy-4-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid

(2S)-2-hydroxy-4-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid (PubChem CID 107838978) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid
PubChem CID107838978
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name(2S)-2-hydroxy-4-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid
SMILESCC(Cc1ccsc1)NC(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C12H18N2O4S/c1-8(6-9-3-5-19-7-9)14-12(18)13-4-2-10(15)11(16)17/h3,5,7-8,10,15H,2,4,6H2,1H3,(H,16,17)(H2,13,14,18)/t8?,10-/m0/s1
InChIKeyUUXWMIWFXDQRRJ-HTLJXXAVSA-N
XLogP0.81
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-3-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)propanoic acid
CID 66165511
2-[(1-thiophen-3-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid
CID 65223500
(2S)-4-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]-2-hydroxybutanoic acid
CID 107839824
4-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]-2-hydroxybutanoic acid
CID 107839823
2-hydroxy-4-[(2-thiophen-3-ylacetyl)amino]butanoic acid
CID 107831984
4-hydroxy-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 61475780
(2S)-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)pentanedioic acid
CID 61475692
2-[[2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)acetyl]amino]acetic acid
CID 61475979
(2S)-2-hydroxy-4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid
CID 107840169
(2R)-3,3-dimethyl-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 103927769
3-(propan-2-ylamino)-N-(1-thiophen-3-ylpropan-2-yl)propanamide
CID 54953742
(2S)-2-amino-3-methyl-N-(1-thiophen-3-ylpropan-2-yl)butanamide
CID 61474644

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid (CID 107838978) is (2S)-2-hydroxy-4-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid is CC(Cc1ccsc1)NC(=O)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-4-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid?
The InChIKey is UUXWMIWFXDQRRJ-HTLJXXAVSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-8(6-9-3-5-19-7-9)14-12(18)13-4-2-10(15)11(16)17/h3,5,7-8,10,15H,2,4,6H2,1H3,(H,16,17)(H2,13,14,18)/t8?,10-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid?
(2S)-2-hydroxy-4-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid has a molecular weight of 286.35 g/mol, XLogP of 0.81, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 107838978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).