(2S)-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid

C12H18N2O3S2 — CID 54312848

IUPAC(2S)-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid
SMILESCC(C)(S)[C@@H](NC(=O)[C@@H](N)Cc1cccs1)C(=O)O
InChIInChI=1S/C12H18N2O3S2/c1-12(2,18)9(11(16)17)14-10(15)8(13)6-7-4-3-5-19-7/h3-5,8-9,18H,6,13H2,1-2H3,(H,14,15)(H,16,17)/t8-,9-/m0/s1
InChIKeySMCMRKQYBVRKOB-IUCAKERBSA-N
MW302.42 g/mol
LogP0.90
Rot. Bonds6

About (2S)-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid

(2S)-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid (PubChem CID 54312848) has the molecular formula C12H18N2O3S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid
PubChem CID54312848
Molecular FormulaC12H18N2O3S2
Molecular Weight302.42 g/mol
Exact Mass302.08
IUPAC Name(2S)-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid
SMILESCC(C)(S)[C@@H](NC(=O)[C@@H](N)Cc1cccs1)C(=O)O
InChIInChI=1S/C12H18N2O3S2/c1-12(2,18)9(11(16)17)14-10(15)8(13)6-7-4-3-5-19-7/h3-5,8-9,18H,6,13H2,1-2H3,(H,14,15)(H,16,17)/t8-,9-/m0/s1
InChIKeySMCMRKQYBVRKOB-IUCAKERBSA-N
XLogP0.90
TPSA92.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid (CID 54312848) is (2S)-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid is CC(C)(S)[C@@H](NC(=O)[C@@H](N)Cc1cccs1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid?
The InChIKey is SMCMRKQYBVRKOB-IUCAKERBSA-N. The full InChI is InChI=1S/C12H18N2O3S2/c1-12(2,18)9(11(16)17)14-10(15)8(13)6-7-4-3-5-19-7/h3-5,8-9,18H,6,13H2,1-2H3,(H,14,15)(H,16,17)/t8-,9-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid?
(2S)-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid has a molecular weight of 302.42 g/mol, XLogP of 0.90, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid is sourced from PubChem (CID 54312848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).