(2S)-2-[(2-acetamidoacetyl)-cyclohexa-2,4-dien-1-ylamino]propanoic acid

C13H18N2O4 — CID 70540762

IUPAC(2S)-2-[(2-acetamidoacetyl)-cyclohexa-2,4-dien-1-ylamino]propanoic acid
SMILESCC(=O)NCC(=O)N(C1C=CC=CC1)[C@@H](C)C(=O)O
InChIInChI=1S/C13H18N2O4/c1-9(13(18)19)15(11-6-4-3-5-7-11)12(17)8-14-10(2)16/h3-6,9,11H,7-8H2,1-2H3,(H,14,16)(H,18,19)/t9-,11?/m0/s1
InChIKeyPJHIUYOQCQYMKY-FTNKSUMCSA-N
MW266.30 g/mol
LogP0.31
Rot. Bonds5

About (2S)-2-[(2-acetamidoacetyl)-cyclohexa-2,4-dien-1-ylamino]propanoic acid

(2S)-2-[(2-acetamidoacetyl)-cyclohexa-2,4-dien-1-ylamino]propanoic acid (PubChem CID 70540762) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2S)-2-[(2-acetamidoacetyl)-cyclohexa-2,4-dien-1-ylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-acetamidoacetyl)-cyclohexa-2,4-dien-1-ylamino]propanoic acid
PubChem CID70540762
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name(2S)-2-[(2-acetamidoacetyl)-cyclohexa-2,4-dien-1-ylamino]propanoic acid
SMILESCC(=O)NCC(=O)N(C1C=CC=CC1)[C@@H](C)C(=O)O
InChIInChI=1S/C13H18N2O4/c1-9(13(18)19)15(11-6-4-3-5-7-11)12(17)8-14-10(2)16/h3-6,9,11H,7-8H2,1-2H3,(H,14,16)(H,18,19)/t9-,11?/m0/s1
InChIKeyPJHIUYOQCQYMKY-FTNKSUMCSA-N
XLogP0.31
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-acetamidoacetyl)-cyclohexa-2,4-dien-1-ylamino]propanoic acid?
The IUPAC name of (2S)-2-[(2-acetamidoacetyl)-cyclohexa-2,4-dien-1-ylamino]propanoic acid (CID 70540762) is (2S)-2-[(2-acetamidoacetyl)-cyclohexa-2,4-dien-1-ylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-acetamidoacetyl)-cyclohexa-2,4-dien-1-ylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(2-acetamidoacetyl)-cyclohexa-2,4-dien-1-ylamino]propanoic acid is CC(=O)NCC(=O)N(C1C=CC=CC1)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[(2-acetamidoacetyl)-cyclohexa-2,4-dien-1-ylamino]propanoic acid?
The InChIKey is PJHIUYOQCQYMKY-FTNKSUMCSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-9(13(18)19)15(11-6-4-3-5-7-11)12(17)8-14-10(2)16/h3-6,9,11H,7-8H2,1-2H3,(H,14,16)(H,18,19)/t9-,11?/m0/s1.
What are the key properties of (2S)-2-[(2-acetamidoacetyl)-cyclohexa-2,4-dien-1-ylamino]propanoic acid?
(2S)-2-[(2-acetamidoacetyl)-cyclohexa-2,4-dien-1-ylamino]propanoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-acetamidoacetyl)-cyclohexa-2,4-dien-1-ylamino]propanoic acid is sourced from PubChem (CID 70540762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).