(3S)-3-amino-4-[[(1S)-1-carboxyethyl]-thiophen-3-ylamino]-4-oxobutanoic acid

C11H14N2O5S — CID 21311122

IUPAC(3S)-3-amino-4-[[(1S)-1-carboxyethyl]-thiophen-3-ylamino]-4-oxobutanoic acid
SMILESC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(=O)O)c1ccsc1
InChIInChI=1S/C11H14N2O5S/c1-6(11(17)18)13(7-2-3-19-5-7)10(16)8(12)4-9(14)15/h2-3,5-6,8H,4,12H2,1H3,(H,14,15)(H,17,18)/t6-,8-/m0/s1
InChIKeyZRYXGDXGRWGJNJ-XPUUQOCRSA-N
MW286.31 g/mol
LogP0.36
Rot. Bonds6

About (3S)-3-amino-4-[[(1S)-1-carboxyethyl]-thiophen-3-ylamino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(1S)-1-carboxyethyl]-thiophen-3-ylamino]-4-oxobutanoic acid (PubChem CID 21311122) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(1S)-1-carboxyethyl]-thiophen-3-ylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(1S)-1-carboxyethyl]-thiophen-3-ylamino]-4-oxobutanoic acid
PubChem CID21311122
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC Name(3S)-3-amino-4-[[(1S)-1-carboxyethyl]-thiophen-3-ylamino]-4-oxobutanoic acid
SMILESC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(=O)O)c1ccsc1
InChIInChI=1S/C11H14N2O5S/c1-6(11(17)18)13(7-2-3-19-5-7)10(16)8(12)4-9(14)15/h2-3,5-6,8H,4,12H2,1H3,(H,14,15)(H,17,18)/t6-,8-/m0/s1
InChIKeyZRYXGDXGRWGJNJ-XPUUQOCRSA-N
XLogP0.36
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(1S)-1-carboxyethyl]-thiophen-3-ylamino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(1S)-1-carboxyethyl]-thiophen-3-ylamino]-4-oxobutanoic acid (CID 21311122) is (3S)-3-amino-4-[[(1S)-1-carboxyethyl]-thiophen-3-ylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(1S)-1-carboxyethyl]-thiophen-3-ylamino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(1S)-1-carboxyethyl]-thiophen-3-ylamino]-4-oxobutanoic acid is C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(=O)O)c1ccsc1.
What is the InChIKey of (3S)-3-amino-4-[[(1S)-1-carboxyethyl]-thiophen-3-ylamino]-4-oxobutanoic acid?
The InChIKey is ZRYXGDXGRWGJNJ-XPUUQOCRSA-N. The full InChI is InChI=1S/C11H14N2O5S/c1-6(11(17)18)13(7-2-3-19-5-7)10(16)8(12)4-9(14)15/h2-3,5-6,8H,4,12H2,1H3,(H,14,15)(H,17,18)/t6-,8-/m0/s1.
What are the key properties of (3S)-3-amino-4-[[(1S)-1-carboxyethyl]-thiophen-3-ylamino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(1S)-1-carboxyethyl]-thiophen-3-ylamino]-4-oxobutanoic acid has a molecular weight of 286.31 g/mol, XLogP of 0.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(1S)-1-carboxyethyl]-thiophen-3-ylamino]-4-oxobutanoic acid is sourced from PubChem (CID 21311122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).