trans-(1S,2S)-2-(1-amino-1-carboxy-3-naphthalen-1-ylpropyl)cyclopropane-1-carboxylic acid

C18H19NO4 — CID 10852666

IUPACtrans-(1S,2S)-2-(1-amino-1-carboxy-3-naphthalen-1-ylpropyl)cyclopropane-1-carboxylic acid
SMILESNC(CCc1cccc2ccccc12)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C18H19NO4/c19-18(17(22)23,15-10-14(15)16(20)21)9-8-12-6-3-5-11-4-1-2-7-13(11)12/h1-7,14-15H,8-10,19H2,(H,20,21)(H,22,23)/t14-,15-,18?/m0/s1
InChIKeyLTNANPWTFHLSJB-INHRHCAVSA-N
MW313.35 g/mol
LogP2.28
Rot. Bonds6

About trans-(1S,2S)-2-(1-amino-1-carboxy-3-naphthalen-1-ylpropyl)cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-(1-amino-1-carboxy-3-naphthalen-1-ylpropyl)cyclopropane-1-carboxylic acid (PubChem CID 10852666) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is trans-(1S,2S)-2-(1-amino-1-carboxy-3-naphthalen-1-ylpropyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(1-amino-1-carboxy-3-naphthalen-1-ylpropyl)cyclopropane-1-carboxylic acid
PubChem CID10852666
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Nametrans-(1S,2S)-2-(1-amino-1-carboxy-3-naphthalen-1-ylpropyl)cyclopropane-1-carboxylic acid
SMILESNC(CCc1cccc2ccccc12)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C18H19NO4/c19-18(17(22)23,15-10-14(15)16(20)21)9-8-12-6-3-5-11-4-1-2-7-13(11)12/h1-7,14-15H,8-10,19H2,(H,20,21)(H,22,23)/t14-,15-,18?/m0/s1
InChIKeyLTNANPWTFHLSJB-INHRHCAVSA-N
XLogP2.28
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(1-amino-1-carboxy-3-naphthalen-1-ylpropyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-(1-amino-1-carboxy-3-naphthalen-1-ylpropyl)cyclopropane-1-carboxylic acid (CID 10852666) is trans-(1S,2S)-2-(1-amino-1-carboxy-3-naphthalen-1-ylpropyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-(1-amino-1-carboxy-3-naphthalen-1-ylpropyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-(1-amino-1-carboxy-3-naphthalen-1-ylpropyl)cyclopropane-1-carboxylic acid is NC(CCc1cccc2ccccc12)(C(=O)O)[C@H]1C[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,2S)-2-(1-amino-1-carboxy-3-naphthalen-1-ylpropyl)cyclopropane-1-carboxylic acid?
The InChIKey is LTNANPWTFHLSJB-INHRHCAVSA-N. The full InChI is InChI=1S/C18H19NO4/c19-18(17(22)23,15-10-14(15)16(20)21)9-8-12-6-3-5-11-4-1-2-7-13(11)12/h1-7,14-15H,8-10,19H2,(H,20,21)(H,22,23)/t14-,15-,18?/m0/s1.
What are the key properties of trans-(1S,2S)-2-(1-amino-1-carboxy-3-naphthalen-1-ylpropyl)cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-(1-amino-1-carboxy-3-naphthalen-1-ylpropyl)cyclopropane-1-carboxylic acid has a molecular weight of 313.35 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(1-amino-1-carboxy-3-naphthalen-1-ylpropyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 10852666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).