2-[[(2S)-1-[[(1S)-1-carboxyethyl]-thiophen-2-ylamino]-1-oxopropan-2-yl]amino]propanoic acid

C13H18N2O5S — CID 70478630

IUPAC2-[[(2S)-1-[[(1S)-1-carboxyethyl]-thiophen-2-ylamino]-1-oxopropan-2-yl]amino]propanoic acid
SMILESCC(N[C@@H](C)C(=O)N(c1cccs1)[C@@H](C)C(=O)O)C(=O)O
InChIInChI=1S/C13H18N2O5S/c1-7(14-8(2)12(17)18)11(16)15(9(3)13(19)20)10-5-4-6-21-10/h4-9,14H,1-3H3,(H,17,18)(H,19,20)/t7-,8?,9-/m0/s1
InChIKeyKHQLWCCNWSMURK-SMOXQLQSSA-N
MW314.36 g/mol
LogP1.01
Rot. Bonds7

About 2-[[(2S)-1-[[(1S)-1-carboxyethyl]-thiophen-2-ylamino]-1-oxopropan-2-yl]amino]propanoic acid

2-[[(2S)-1-[[(1S)-1-carboxyethyl]-thiophen-2-ylamino]-1-oxopropan-2-yl]amino]propanoic acid (PubChem CID 70478630) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-[[(2S)-1-[[(1S)-1-carboxyethyl]-thiophen-2-ylamino]-1-oxopropan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(2S)-1-[[(1S)-1-carboxyethyl]-thiophen-2-ylamino]-1-oxopropan-2-yl]amino]propanoic acid
PubChem CID70478630
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name2-[[(2S)-1-[[(1S)-1-carboxyethyl]-thiophen-2-ylamino]-1-oxopropan-2-yl]amino]propanoic acid
SMILESCC(N[C@@H](C)C(=O)N(c1cccs1)[C@@H](C)C(=O)O)C(=O)O
InChIInChI=1S/C13H18N2O5S/c1-7(14-8(2)12(17)18)11(16)15(9(3)13(19)20)10-5-4-6-21-10/h4-9,14H,1-3H3,(H,17,18)(H,19,20)/t7-,8?,9-/m0/s1
InChIKeyKHQLWCCNWSMURK-SMOXQLQSSA-N
XLogP1.01
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[[(1S)-1-carboxyethyl]-thiophen-2-ylamino]-1-oxopropan-2-yl]amino]propanoic acid?
The IUPAC name of 2-[[(2S)-1-[[(1S)-1-carboxyethyl]-thiophen-2-ylamino]-1-oxopropan-2-yl]amino]propanoic acid (CID 70478630) is 2-[[(2S)-1-[[(1S)-1-carboxyethyl]-thiophen-2-ylamino]-1-oxopropan-2-yl]amino]propanoic acid.
What is the SMILES notation for 2-[[(2S)-1-[[(1S)-1-carboxyethyl]-thiophen-2-ylamino]-1-oxopropan-2-yl]amino]propanoic acid?
The canonical SMILES for 2-[[(2S)-1-[[(1S)-1-carboxyethyl]-thiophen-2-ylamino]-1-oxopropan-2-yl]amino]propanoic acid is CC(N[C@@H](C)C(=O)N(c1cccs1)[C@@H](C)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[(2S)-1-[[(1S)-1-carboxyethyl]-thiophen-2-ylamino]-1-oxopropan-2-yl]amino]propanoic acid?
The InChIKey is KHQLWCCNWSMURK-SMOXQLQSSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-7(14-8(2)12(17)18)11(16)15(9(3)13(19)20)10-5-4-6-21-10/h4-9,14H,1-3H3,(H,17,18)(H,19,20)/t7-,8?,9-/m0/s1.
What are the key properties of 2-[[(2S)-1-[[(1S)-1-carboxyethyl]-thiophen-2-ylamino]-1-oxopropan-2-yl]amino]propanoic acid?
2-[[(2S)-1-[[(1S)-1-carboxyethyl]-thiophen-2-ylamino]-1-oxopropan-2-yl]amino]propanoic acid has a molecular weight of 314.36 g/mol, XLogP of 1.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-[[(1S)-1-carboxyethyl]-thiophen-2-ylamino]-1-oxopropan-2-yl]amino]propanoic acid is sourced from PubChem (CID 70478630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).