cis-(1S,2S)-2-[(2S)-2-amino-2-carboxy-1-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid

C20H19NO5 — CID 67674765

IUPACcis-(1S,2S)-2-[(2S)-2-amino-2-carboxy-1-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid
SMILESN[C@H](C(=O)O)C(C1c2ccccc2Oc2ccccc21)[C@@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C20H19NO5/c21-18(20(24)25)17(12-9-13(12)19(22)23)16-10-5-1-3-7-14(10)26-15-8-4-2-6-11(15)16/h1-8,12-13,16-18H,9,21H2,(H,22,23)(H,24,25)/t12-,13+,17?,18+/m1/s1
InChIKeyDEQUHXDUGTWTTP-DWYMVEFQSA-N
MW353.37 g/mol
LogP2.67
Rot. Bonds5

About cis-(1S,2S)-2-[(2S)-2-amino-2-carboxy-1-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid

cis-(1S,2S)-2-[(2S)-2-amino-2-carboxy-1-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid (PubChem CID 67674765) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is cis-(1S,2S)-2-[(2S)-2-amino-2-carboxy-1-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2S)-2-[(2S)-2-amino-2-carboxy-1-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid
PubChem CID67674765
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Namecis-(1S,2S)-2-[(2S)-2-amino-2-carboxy-1-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid
SMILESN[C@H](C(=O)O)C(C1c2ccccc2Oc2ccccc21)[C@@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C20H19NO5/c21-18(20(24)25)17(12-9-13(12)19(22)23)16-10-5-1-3-7-14(10)26-15-8-4-2-6-11(15)16/h1-8,12-13,16-18H,9,21H2,(H,22,23)(H,24,25)/t12-,13+,17?,18+/m1/s1
InChIKeyDEQUHXDUGTWTTP-DWYMVEFQSA-N
XLogP2.67
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-[(2S)-2-amino-2-carboxy-1-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2S)-2-[(2S)-2-amino-2-carboxy-1-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid (CID 67674765) is cis-(1S,2S)-2-[(2S)-2-amino-2-carboxy-1-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2S)-2-[(2S)-2-amino-2-carboxy-1-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2S)-2-[(2S)-2-amino-2-carboxy-1-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid is N[C@H](C(=O)O)C(C1c2ccccc2Oc2ccccc21)[C@@H]1C[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,2S)-2-[(2S)-2-amino-2-carboxy-1-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid?
The InChIKey is DEQUHXDUGTWTTP-DWYMVEFQSA-N. The full InChI is InChI=1S/C20H19NO5/c21-18(20(24)25)17(12-9-13(12)19(22)23)16-10-5-1-3-7-14(10)26-15-8-4-2-6-11(15)16/h1-8,12-13,16-18H,9,21H2,(H,22,23)(H,24,25)/t12-,13+,17?,18+/m1/s1.
What are the key properties of cis-(1S,2S)-2-[(2S)-2-amino-2-carboxy-1-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid?
cis-(1S,2S)-2-[(2S)-2-amino-2-carboxy-1-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid has a molecular weight of 353.37 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-[(2S)-2-amino-2-carboxy-1-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67674765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).