(1S,2S,3S)-2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-3-(2-phenylethyl)cyclopropane-1-carboxylic acid

C28H27NO5 — CID 10456810

IUPAC(1S,2S,3S)-2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-3-(2-phenylethyl)cyclopropane-1-carboxylic acid
SMILESNC(CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1[C@H](CCc2ccccc2)[C@@H]1C(=O)O
InChIInChI=1S/C28H27NO5/c29-28(27(32)33,25-20(24(25)26(30)31)15-14-17-8-2-1-3-9-17)16-21-18-10-4-6-12-22(18)34-23-13-7-5-11-19(21)23/h1-13,20-21,24-25H,14-16,29H2,(H,30,31)(H,32,33)/t20-,24+,25+,28?/m1/s1
InChIKeyBCMKQOREHHIJIN-KOUVAXTNSA-N
MW457.53 g/mol
LogP4.68
Rot. Bonds8

About (1S,2S,3S)-2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-3-(2-phenylethyl)cyclopropane-1-carboxylic acid

(1S,2S,3S)-2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-3-(2-phenylethyl)cyclopropane-1-carboxylic acid (PubChem CID 10456810) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is (1S,2S,3S)-2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-3-(2-phenylethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S)-2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-3-(2-phenylethyl)cyclopropane-1-carboxylic acid
PubChem CID10456810
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Name(1S,2S,3S)-2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-3-(2-phenylethyl)cyclopropane-1-carboxylic acid
SMILESNC(CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1[C@H](CCc2ccccc2)[C@@H]1C(=O)O
InChIInChI=1S/C28H27NO5/c29-28(27(32)33,25-20(24(25)26(30)31)15-14-17-8-2-1-3-9-17)16-21-18-10-4-6-12-22(18)34-23-13-7-5-11-19(21)23/h1-13,20-21,24-25H,14-16,29H2,(H,30,31)(H,32,33)/t20-,24+,25+,28?/m1/s1
InChIKeyBCMKQOREHHIJIN-KOUVAXTNSA-N
XLogP4.68
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S)-2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-3-(2-phenylethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of (1S,2S,3S)-2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-3-(2-phenylethyl)cyclopropane-1-carboxylic acid (CID 10456810) is (1S,2S,3S)-2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-3-(2-phenylethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,3S)-2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-3-(2-phenylethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for (1S,2S,3S)-2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-3-(2-phenylethyl)cyclopropane-1-carboxylic acid is NC(CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1[C@H](CCc2ccccc2)[C@@H]1C(=O)O.
What is the InChIKey of (1S,2S,3S)-2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-3-(2-phenylethyl)cyclopropane-1-carboxylic acid?
The InChIKey is BCMKQOREHHIJIN-KOUVAXTNSA-N. The full InChI is InChI=1S/C28H27NO5/c29-28(27(32)33,25-20(24(25)26(30)31)15-14-17-8-2-1-3-9-17)16-21-18-10-4-6-12-22(18)34-23-13-7-5-11-19(21)23/h1-13,20-21,24-25H,14-16,29H2,(H,30,31)(H,32,33)/t20-,24+,25+,28?/m1/s1.
What are the key properties of (1S,2S,3S)-2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-3-(2-phenylethyl)cyclopropane-1-carboxylic acid?
(1S,2S,3S)-2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-3-(2-phenylethyl)cyclopropane-1-carboxylic acid has a molecular weight of 457.53 g/mol, XLogP of 4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S)-2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-3-(2-phenylethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 10456810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).