2-[[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-thiophen-2-ylamino]acetic acid

C14H20N2O5S — CID 70478048

IUPAC2-[[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-thiophen-2-ylamino]acetic acid
SMILESCCOC(=O)C(C)N[C@@H](C)C(=O)N(CC(=O)O)c1cccs1
InChIInChI=1S/C14H20N2O5S/c1-4-21-14(20)10(3)15-9(2)13(19)16(8-12(17)18)11-6-5-7-22-11/h5-7,9-10,15H,4,8H2,1-3H3,(H,17,18)/t9-,10?/m0/s1
InChIKeyHKGQSFNLUGWKGV-RGURZIINSA-N
MW328.39 g/mol
LogP1.10
Rot. Bonds8

About 2-[[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-thiophen-2-ylamino]acetic acid

2-[[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-thiophen-2-ylamino]acetic acid (PubChem CID 70478048) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-[[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-thiophen-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-thiophen-2-ylamino]acetic acid
PubChem CID70478048
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name2-[[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-thiophen-2-ylamino]acetic acid
SMILESCCOC(=O)C(C)N[C@@H](C)C(=O)N(CC(=O)O)c1cccs1
InChIInChI=1S/C14H20N2O5S/c1-4-21-14(20)10(3)15-9(2)13(19)16(8-12(17)18)11-6-5-7-22-11/h5-7,9-10,15H,4,8H2,1-3H3,(H,17,18)/t9-,10?/m0/s1
InChIKeyHKGQSFNLUGWKGV-RGURZIINSA-N
XLogP1.10
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-thiophen-2-ylamino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-thiophen-2-ylamino]acetic acid (CID 70478048) is 2-[[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-thiophen-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-thiophen-2-ylamino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-thiophen-2-ylamino]acetic acid is CCOC(=O)C(C)N[C@@H](C)C(=O)N(CC(=O)O)c1cccs1.
What is the InChIKey of 2-[[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-thiophen-2-ylamino]acetic acid?
The InChIKey is HKGQSFNLUGWKGV-RGURZIINSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-4-21-14(20)10(3)15-9(2)13(19)16(8-12(17)18)11-6-5-7-22-11/h5-7,9-10,15H,4,8H2,1-3H3,(H,17,18)/t9-,10?/m0/s1.
What are the key properties of 2-[[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-thiophen-2-ylamino]acetic acid?
2-[[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-thiophen-2-ylamino]acetic acid has a molecular weight of 328.39 g/mol, XLogP of 1.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-thiophen-2-ylamino]acetic acid is sourced from PubChem (CID 70478048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).