(3R)-3-amino-4-[4-[(2S)-2-aminopropanoyl]oxycyclohexa-1,4-dien-1-yl]-4-oxobutanoic acid

C13H18N2O5 — CID 69303054

IUPAC(3R)-3-amino-4-[4-[(2S)-2-aminopropanoyl]oxycyclohexa-1,4-dien-1-yl]-4-oxobutanoic acid
SMILESC[C@H](N)C(=O)OC1=CCC(C(=O)[C@H](N)CC(=O)O)=CC1
InChIInChI=1S/C13H18N2O5/c1-7(14)13(19)20-9-4-2-8(3-5-9)12(18)10(15)6-11(16)17/h2,5,7,10H,3-4,6,14-15H2,1H3,(H,16,17)/t7-,10+/m0/s1
InChIKeyBSTRIXGBEBIFKW-OIBJUYFYSA-N
MW282.30 g/mol
LogP-0.15
Rot. Bonds6

About (3R)-3-amino-4-[4-[(2S)-2-aminopropanoyl]oxycyclohexa-1,4-dien-1-yl]-4-oxobutanoic acid

(3R)-3-amino-4-[4-[(2S)-2-aminopropanoyl]oxycyclohexa-1,4-dien-1-yl]-4-oxobutanoic acid (PubChem CID 69303054) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is (3R)-3-amino-4-[4-[(2S)-2-aminopropanoyl]oxycyclohexa-1,4-dien-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-amino-4-[4-[(2S)-2-aminopropanoyl]oxycyclohexa-1,4-dien-1-yl]-4-oxobutanoic acid
PubChem CID69303054
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name(3R)-3-amino-4-[4-[(2S)-2-aminopropanoyl]oxycyclohexa-1,4-dien-1-yl]-4-oxobutanoic acid
SMILESC[C@H](N)C(=O)OC1=CCC(C(=O)[C@H](N)CC(=O)O)=CC1
InChIInChI=1S/C13H18N2O5/c1-7(14)13(19)20-9-4-2-8(3-5-9)12(18)10(15)6-11(16)17/h2,5,7,10H,3-4,6,14-15H2,1H3,(H,16,17)/t7-,10+/m0/s1
InChIKeyBSTRIXGBEBIFKW-OIBJUYFYSA-N
XLogP-0.15
TPSA132.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-[4-[(2S)-2-aminopropanoyl]oxycyclohexa-1,4-dien-1-yl]-4-oxobutanoic acid?
The IUPAC name of (3R)-3-amino-4-[4-[(2S)-2-aminopropanoyl]oxycyclohexa-1,4-dien-1-yl]-4-oxobutanoic acid (CID 69303054) is (3R)-3-amino-4-[4-[(2S)-2-aminopropanoyl]oxycyclohexa-1,4-dien-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-amino-4-[4-[(2S)-2-aminopropanoyl]oxycyclohexa-1,4-dien-1-yl]-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-amino-4-[4-[(2S)-2-aminopropanoyl]oxycyclohexa-1,4-dien-1-yl]-4-oxobutanoic acid is C[C@H](N)C(=O)OC1=CCC(C(=O)[C@H](N)CC(=O)O)=CC1.
What is the InChIKey of (3R)-3-amino-4-[4-[(2S)-2-aminopropanoyl]oxycyclohexa-1,4-dien-1-yl]-4-oxobutanoic acid?
The InChIKey is BSTRIXGBEBIFKW-OIBJUYFYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-7(14)13(19)20-9-4-2-8(3-5-9)12(18)10(15)6-11(16)17/h2,5,7,10H,3-4,6,14-15H2,1H3,(H,16,17)/t7-,10+/m0/s1.
What are the key properties of (3R)-3-amino-4-[4-[(2S)-2-aminopropanoyl]oxycyclohexa-1,4-dien-1-yl]-4-oxobutanoic acid?
(3R)-3-amino-4-[4-[(2S)-2-aminopropanoyl]oxycyclohexa-1,4-dien-1-yl]-4-oxobutanoic acid has a molecular weight of 282.30 g/mol, XLogP of -0.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-[4-[(2S)-2-aminopropanoyl]oxycyclohexa-1,4-dien-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 69303054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).