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

C20H19NO5 — CID 10807972

IUPACtrans-(1S,2S)-2-[(1R)-1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid
SMILESN[C@@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C20H19NO5/c21-20(19(24)25,15-9-13(15)18(22)23)10-14-11-5-1-3-7-16(11)26-17-8-4-2-6-12(14)17/h1-8,13-15H,9-10,21H2,(H,22,23)(H,24,25)/t13-,15-,20+/m0/s1
InChIKeyVLZBRVJVCCNPRJ-ZQGRQUNCSA-N
MW353.37 g/mol
LogP2.82
Rot. Bonds5

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

trans-(1S,2S)-2-[(1R)-1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid (PubChem CID 10807972) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(1R)-1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(1R)-1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid
PubChem CID10807972
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Nametrans-(1S,2S)-2-[(1R)-1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid
SMILESN[C@@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C20H19NO5/c21-20(19(24)25,15-9-13(15)18(22)23)10-14-11-5-1-3-7-16(11)26-17-8-4-2-6-12(14)17/h1-8,13-15H,9-10,21H2,(H,22,23)(H,24,25)/t13-,15-,20+/m0/s1
InChIKeyVLZBRVJVCCNPRJ-ZQGRQUNCSA-N
XLogP2.82
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 ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze trans-(1S,2S)-2-[(1R)-1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

trans-(1S,2S)-2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid
CID 10713043
cis-(1S,3S)-2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-3-ethylcyclopropane-1-carboxylic acid
CID 158023291
cis-(1S,3S)-2-[(1S)-1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-3-(2-phenylethyl)cyclopropane-1-carboxylic acid
CID 162457893
trans-(1S,2S)-2-(1-amino-1-carboxy-2-phenylethyl)cyclopropane-1-carboxylic acid
CID 10705747
2-amino-2-(2-fluoro-2-heptoxycarbonylcyclopropyl)-3-(9H-xanthen-9-yl)propanoic acid
CID 74369083
2-(9H-xanthen-9-yl)acetic acid
CID 834662
cis-(1S,2S)-2-[(2S)-2-amino-2-carboxy-1-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid
CID 67674765
sodium;hydride;9H-xanthene-9-carboxylic acid
CID 174314940
trans-(1S,2S)-2-[1-amino-1-carboxy-3-(3-phenylphenyl)propyl]cyclopropane-1-carboxylic acid
CID 10593170
2-[2,5-dioxo-4-(9H-xanthen-9-ylmethyl)imidazolidin-4-yl]cyclopropane-1-carboxylic acid
CID 77321092
1-phenyl-2-(9H-xanthen-9-yl)ethanone
CID 12510354
(2R,3R,5S,6R)-tricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-3,5-dicarboxylic acid
CID 11876849

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(1R)-1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[(1R)-1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid (CID 10807972) is trans-(1S,2S)-2-[(1R)-1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[(1R)-1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[(1R)-1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid is N[C@@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,2S)-2-[(1R)-1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid?
The InChIKey is VLZBRVJVCCNPRJ-ZQGRQUNCSA-N. The full InChI is InChI=1S/C20H19NO5/c21-20(19(24)25,15-9-13(15)18(22)23)10-14-11-5-1-3-7-16(11)26-17-8-4-2-6-12(14)17/h1-8,13-15H,9-10,21H2,(H,22,23)(H,24,25)/t13-,15-,20+/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(1R)-1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[(1R)-1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid has a molecular weight of 353.37 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(1R)-1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 10807972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).