(2S)-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)pentanedioic acid

C13H18N2O5S — CID 61475692

IUPAC(2S)-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)pentanedioic acid
SMILESCC(Cc1ccsc1)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C13H18N2O5S/c1-8(6-9-4-5-21-7-9)14-13(20)15-10(12(18)19)2-3-11(16)17/h4-5,7-8,10H,2-3,6H2,1H3,(H,16,17)(H,18,19)(H2,14,15,20)/t8?,10-/m0/s1
InChIKeyHJCORJRASYCZGE-HTLJXXAVSA-N
MW314.36 g/mol
LogP1.30
Rot. Bonds8

About (2S)-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)pentanedioic acid

(2S)-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)pentanedioic acid (PubChem CID 61475692) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is (2S)-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)pentanedioic acid
PubChem CID61475692
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name(2S)-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)pentanedioic acid
SMILESCC(Cc1ccsc1)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C13H18N2O5S/c1-8(6-9-4-5-21-7-9)14-13(20)15-10(12(18)19)2-3-11(16)17/h4-5,7-8,10H,2-3,6H2,1H3,(H,16,17)(H,18,19)(H2,14,15,20)/t8?,10-/m0/s1
InChIKeyHJCORJRASYCZGE-HTLJXXAVSA-N
XLogP1.30
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hydroxy-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 61475780
2-(thiophen-3-ylmethylcarbamoylamino)pentanedioic acid
CID 55175256
(2R)-3,3-dimethyl-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 103927769
2-[(1-thiophen-3-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid
CID 65223500
(2S)-2-hydroxy-4-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 107838978
2-hydroxy-3-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)propanoic acid
CID 66165511
2-[[2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)acetyl]amino]acetic acid
CID 61475979
2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]pentanedioic acid
CID 61471226
1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea
CID 94755950
(2S)-2-amino-3-methyl-N-(1-thiophen-3-ylpropan-2-yl)butanamide
CID 61474644
(2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid
CID 61143700
3,3-dimethyl-5-oxo-5-(1-thiophen-3-ylpropan-2-ylamino)pentanoic acid
CID 62934254

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)pentanedioic acid?
The IUPAC name of (2S)-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)pentanedioic acid (CID 61475692) is (2S)-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)pentanedioic acid is CC(Cc1ccsc1)NC(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)pentanedioic acid?
The InChIKey is HJCORJRASYCZGE-HTLJXXAVSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-8(6-9-4-5-21-7-9)14-13(20)15-10(12(18)19)2-3-11(16)17/h4-5,7-8,10H,2-3,6H2,1H3,(H,16,17)(H,18,19)(H2,14,15,20)/t8?,10-/m0/s1.
What are the key properties of (2S)-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)pentanedioic acid?
(2S)-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)pentanedioic acid has a molecular weight of 314.36 g/mol, XLogP of 1.30, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)pentanedioic acid is sourced from PubChem (CID 61475692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).