3-[3-amino-3-carboxy-3-[(1S,2S)-2-carboxycyclopropyl]propyl]benzoic acid

C15H17NO6 — CID 10828532

IUPAC3-[3-amino-3-carboxy-3-[(1S,2S)-2-carboxycyclopropyl]propyl]benzoic acid
SMILESNC(CCc1cccc(C(=O)O)c1)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C15H17NO6/c16-15(14(21)22,11-7-10(11)13(19)20)5-4-8-2-1-3-9(6-8)12(17)18/h1-3,6,10-11H,4-5,7,16H2,(H,17,18)(H,19,20)(H,21,22)/t10-,11-,15?/m0/s1
InChIKeyBXXBSWCSRUMEJU-AKABHXMESA-N
MW307.30 g/mol
LogP0.82
Rot. Bonds7

About 3-[3-amino-3-carboxy-3-[(1S,2S)-2-carboxycyclopropyl]propyl]benzoic acid

3-[3-amino-3-carboxy-3-[(1S,2S)-2-carboxycyclopropyl]propyl]benzoic acid (PubChem CID 10828532) has the molecular formula C15H17NO6 and a molecular weight of 307.30 g/mol. Its IUPAC name is 3-[3-amino-3-carboxy-3-[(1S,2S)-2-carboxycyclopropyl]propyl]benzoic acid.

Molecular Properties

Compound Name3-[3-amino-3-carboxy-3-[(1S,2S)-2-carboxycyclopropyl]propyl]benzoic acid
PubChem CID10828532
Molecular FormulaC15H17NO6
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Name3-[3-amino-3-carboxy-3-[(1S,2S)-2-carboxycyclopropyl]propyl]benzoic acid
SMILESNC(CCc1cccc(C(=O)O)c1)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C15H17NO6/c16-15(14(21)22,11-7-10(11)13(19)20)5-4-8-2-1-3-9(6-8)12(17)18/h1-3,6,10-11H,4-5,7,16H2,(H,17,18)(H,19,20)(H,21,22)/t10-,11-,15?/m0/s1
InChIKeyBXXBSWCSRUMEJU-AKABHXMESA-N
XLogP0.82
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-3-carboxy-3-[(1S,2S)-2-carboxycyclopropyl]propyl]benzoic acid?
The IUPAC name of 3-[3-amino-3-carboxy-3-[(1S,2S)-2-carboxycyclopropyl]propyl]benzoic acid (CID 10828532) is 3-[3-amino-3-carboxy-3-[(1S,2S)-2-carboxycyclopropyl]propyl]benzoic acid.
What is the SMILES notation for 3-[3-amino-3-carboxy-3-[(1S,2S)-2-carboxycyclopropyl]propyl]benzoic acid?
The canonical SMILES for 3-[3-amino-3-carboxy-3-[(1S,2S)-2-carboxycyclopropyl]propyl]benzoic acid is NC(CCc1cccc(C(=O)O)c1)(C(=O)O)[C@H]1C[C@@H]1C(=O)O.
What is the InChIKey of 3-[3-amino-3-carboxy-3-[(1S,2S)-2-carboxycyclopropyl]propyl]benzoic acid?
The InChIKey is BXXBSWCSRUMEJU-AKABHXMESA-N. The full InChI is InChI=1S/C15H17NO6/c16-15(14(21)22,11-7-10(11)13(19)20)5-4-8-2-1-3-9(6-8)12(17)18/h1-3,6,10-11H,4-5,7,16H2,(H,17,18)(H,19,20)(H,21,22)/t10-,11-,15?/m0/s1.
What are the key properties of 3-[3-amino-3-carboxy-3-[(1S,2S)-2-carboxycyclopropyl]propyl]benzoic acid?
3-[3-amino-3-carboxy-3-[(1S,2S)-2-carboxycyclopropyl]propyl]benzoic acid has a molecular weight of 307.30 g/mol, XLogP of 0.82, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-3-carboxy-3-[(1S,2S)-2-carboxycyclopropyl]propyl]benzoic acid is sourced from PubChem (CID 10828532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).