cis-(1R,2S)-2-[2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]cyclopropane-1-carboxylic acid

C15H17NO6 — CID 54279840

IUPACcis-(1R,2S)-2-[2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]cyclopropane-1-carboxylic acid
SMILESO=C(NC(C[C@@H]1C[C@H]1C(=O)O)C(=O)O)OCc1ccccc1
InChIInChI=1S/C15H17NO6/c17-13(18)11-6-10(11)7-12(14(19)20)16-15(21)22-8-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H,16,21)(H,17,18)(H,19,20)/t10-,11+,12?/m0/s1
InChIKeyRQASOOLUIVVSAN-WIKAKEFZSA-N
MW307.30 g/mol
LogP1.48
Rot. Bonds7

About cis-(1R,2S)-2-[2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-[2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]cyclopropane-1-carboxylic acid (PubChem CID 54279840) has the molecular formula C15H17NO6 and a molecular weight of 307.30 g/mol. Its IUPAC name is cis-(1R,2S)-2-[2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]cyclopropane-1-carboxylic acid
PubChem CID54279840
Molecular FormulaC15H17NO6
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Namecis-(1R,2S)-2-[2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]cyclopropane-1-carboxylic acid
SMILESO=C(NC(C[C@@H]1C[C@H]1C(=O)O)C(=O)O)OCc1ccccc1
InChIInChI=1S/C15H17NO6/c17-13(18)11-6-10(11)7-12(14(19)20)16-15(21)22-8-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H,16,21)(H,17,18)(H,19,20)/t10-,11+,12?/m0/s1
InChIKeyRQASOOLUIVVSAN-WIKAKEFZSA-N
XLogP1.48
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54104350
(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179
(2S)-3-(3,3-difluorocyclobutyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129353954
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
benzyl (2R)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 139650807
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
(2R)-3-[(3S)-2,3-dihydro-1H-indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 124630636
(2S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 18641965
(E,5S)-5-(phenylmethoxycarbonylamino)hex-2-enedioic acid
CID 11358319
(2S)-2-(phenylmethoxycarbonylamino)hex-5-enoic acid
CID 11311574
(2S)-3-cyclobutyloxy-2-(phenylmethoxycarbonylamino)propanoic acid
CID 170745120

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]cyclopropane-1-carboxylic acid (CID 54279840) is cis-(1R,2S)-2-[2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]cyclopropane-1-carboxylic acid is O=C(NC(C[C@@H]1C[C@H]1C(=O)O)C(=O)O)OCc1ccccc1.
What is the InChIKey of cis-(1R,2S)-2-[2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]cyclopropane-1-carboxylic acid?
The InChIKey is RQASOOLUIVVSAN-WIKAKEFZSA-N. The full InChI is InChI=1S/C15H17NO6/c17-13(18)11-6-10(11)7-12(14(19)20)16-15(21)22-8-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H,16,21)(H,17,18)(H,19,20)/t10-,11+,12?/m0/s1.
What are the key properties of cis-(1R,2S)-2-[2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-[2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]cyclopropane-1-carboxylic acid has a molecular weight of 307.30 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 54279840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).