1-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]cyclopropane-1-carboxylic acid

C14H17NO5 — CID 171899979

IUPAC1-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]cyclopropane-1-carboxylic acid
SMILESNC(=O)CC(O)C(O)c1cccc(C2(C(=O)O)CC2)c1
InChIInChI=1S/C14H17NO5/c15-11(17)7-10(16)12(18)8-2-1-3-9(6-8)14(4-5-14)13(19)20/h1-3,6,10,12,16,18H,4-5,7H2,(H2,15,17)(H,19,20)
InChIKeyASAGVOGRCCLGJI-UHFFFAOYSA-N
MW279.29 g/mol
LogP0.07
Rot. Bonds6

About 1-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]cyclopropane-1-carboxylic acid

1-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 171899979) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 1-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID171899979
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name1-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]cyclopropane-1-carboxylic acid
SMILESNC(=O)CC(O)C(O)c1cccc(C2(C(=O)O)CC2)c1
InChIInChI=1S/C14H17NO5/c15-11(17)7-10(16)12(18)8-2-1-3-9(6-8)14(4-5-14)13(19)20/h1-3,6,10,12,16,18H,4-5,7H2,(H2,15,17)(H,19,20)
InChIKeyASAGVOGRCCLGJI-UHFFFAOYSA-N
XLogP0.07
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]cyclopropane-1-carboxylic acid
CID 171858743
3,4-dihydroxy-4-phenylbutanamide
CID 171898569
4-(3-aminophenyl)-3,4-dihydroxybutanamide
CID 171898668
2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
CID 171899481
4-(3-formylphenyl)-3,4-dihydroxybutanamide
CID 171898794
4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanamide
CID 171898699
3,4-dihydroxy-4-naphthalen-2-ylbutanamide
CID 171899360
1-[4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]cyclopropane-1-carboxylic acid
CID 171898186
methyl 2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetate
CID 171899743
4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3,4-dihydroxybutanamide
CID 171900157
4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171899034
4-(9H-carbazol-2-yl)-3,4-dihydroxybutanamide
CID 171900169

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]cyclopropane-1-carboxylic acid (CID 171899979) is 1-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]cyclopropane-1-carboxylic acid is NC(=O)CC(O)C(O)c1cccc(C2(C(=O)O)CC2)c1.
What is the InChIKey of 1-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is ASAGVOGRCCLGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c15-11(17)7-10(16)12(18)8-2-1-3-9(6-8)14(4-5-14)13(19)20/h1-3,6,10,12,16,18H,4-5,7H2,(H2,15,17)(H,19,20).
What are the key properties of 1-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]cyclopropane-1-carboxylic acid?
1-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 279.29 g/mol, XLogP of 0.07, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 171899979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).