(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butanedioic acid

C9H14N2O7 — CID 14752828

IUPAC(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butanedioic acid
SMILESCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C9H14N2O7/c1-4(13)10-6(3-12)8(16)11-5(9(17)18)2-7(14)15/h5-6,12H,2-3H2,1H3,(H,10,13)(H,11,16)(H,14,15)(H,17,18)/t5-,6-/m0/s1
InChIKeyGFPWFSOXDSNMDC-WDSKDSINSA-N
MW262.22 g/mol
LogP-2.47
Rot. Bonds7

About (2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butanedioic acid (PubChem CID 14752828) has the molecular formula C9H14N2O7 and a molecular weight of 262.22 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butanedioic acid
PubChem CID14752828
Molecular FormulaC9H14N2O7
Molecular Weight262.22 g/mol
Exact Mass262.08
IUPAC Name(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butanedioic acid
SMILESCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C9H14N2O7/c1-4(13)10-6(3-12)8(16)11-5(9(17)18)2-7(14)15/h5-6,12H,2-3H2,1H3,(H,10,13)(H,11,16)(H,14,15)(H,17,18)/t5-,6-/m0/s1
InChIKeyGFPWFSOXDSNMDC-WDSKDSINSA-N
XLogP-2.47
TPSA153.03 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 5-2.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butanedioic acid (CID 14752828) is (2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butanedioic acid is CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butanedioic acid?
The InChIKey is GFPWFSOXDSNMDC-WDSKDSINSA-N. The full InChI is InChI=1S/C9H14N2O7/c1-4(13)10-6(3-12)8(16)11-5(9(17)18)2-7(14)15/h5-6,12H,2-3H2,1H3,(H,10,13)(H,11,16)(H,14,15)(H,17,18)/t5-,6-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butanedioic acid?
(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butanedioic acid has a molecular weight of 262.22 g/mol, XLogP of -2.47, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butanedioic acid is sourced from PubChem (CID 14752828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).