(2S)-2-[[(2S)-1-[carboxymethyl(thiophen-3-yl)amino]-1-oxopropan-2-yl]amino]propanoic acid

C12H16N2O5S — CID 18595912

IUPAC(2S)-2-[[(2S)-1-[carboxymethyl(thiophen-3-yl)amino]-1-oxopropan-2-yl]amino]propanoic acid
SMILESC[C@H](N[C@@H](C)C(=O)N(CC(=O)O)c1ccsc1)C(=O)O
InChIInChI=1S/C12H16N2O5S/c1-7(13-8(2)12(18)19)11(17)14(5-10(15)16)9-3-4-20-6-9/h3-4,6-8,13H,5H2,1-2H3,(H,15,16)(H,18,19)/t7-,8-/m0/s1
InChIKeyHCZVSRBQCSRUBV-YUMQZZPRSA-N
MW300.34 g/mol
LogP0.62
Rot. Bonds7

About (2S)-2-[[(2S)-1-[carboxymethyl(thiophen-3-yl)amino]-1-oxopropan-2-yl]amino]propanoic acid

(2S)-2-[[(2S)-1-[carboxymethyl(thiophen-3-yl)amino]-1-oxopropan-2-yl]amino]propanoic acid (PubChem CID 18595912) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[carboxymethyl(thiophen-3-yl)amino]-1-oxopropan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[carboxymethyl(thiophen-3-yl)amino]-1-oxopropan-2-yl]amino]propanoic acid
PubChem CID18595912
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name(2S)-2-[[(2S)-1-[carboxymethyl(thiophen-3-yl)amino]-1-oxopropan-2-yl]amino]propanoic acid
SMILESC[C@H](N[C@@H](C)C(=O)N(CC(=O)O)c1ccsc1)C(=O)O
InChIInChI=1S/C12H16N2O5S/c1-7(13-8(2)12(18)19)11(17)14(5-10(15)16)9-3-4-20-6-9/h3-4,6-8,13H,5H2,1-2H3,(H,15,16)(H,18,19)/t7-,8-/m0/s1
InChIKeyHCZVSRBQCSRUBV-YUMQZZPRSA-N
XLogP0.62
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[carboxymethyl(thiophen-3-yl)amino]-1-oxopropan-2-yl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[carboxymethyl(thiophen-3-yl)amino]-1-oxopropan-2-yl]amino]propanoic acid (CID 18595912) is (2S)-2-[[(2S)-1-[carboxymethyl(thiophen-3-yl)amino]-1-oxopropan-2-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[carboxymethyl(thiophen-3-yl)amino]-1-oxopropan-2-yl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[carboxymethyl(thiophen-3-yl)amino]-1-oxopropan-2-yl]amino]propanoic acid is C[C@H](N[C@@H](C)C(=O)N(CC(=O)O)c1ccsc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[carboxymethyl(thiophen-3-yl)amino]-1-oxopropan-2-yl]amino]propanoic acid?
The InChIKey is HCZVSRBQCSRUBV-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-7(13-8(2)12(18)19)11(17)14(5-10(15)16)9-3-4-20-6-9/h3-4,6-8,13H,5H2,1-2H3,(H,15,16)(H,18,19)/t7-,8-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[carboxymethyl(thiophen-3-yl)amino]-1-oxopropan-2-yl]amino]propanoic acid?
(2S)-2-[[(2S)-1-[carboxymethyl(thiophen-3-yl)amino]-1-oxopropan-2-yl]amino]propanoic acid has a molecular weight of 300.34 g/mol, XLogP of 0.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[carboxymethyl(thiophen-3-yl)amino]-1-oxopropan-2-yl]amino]propanoic acid is sourced from PubChem (CID 18595912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).