(2S)-2-cyclohexyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]acetic acid

C17H27NO5 — CID 68664954

IUPAC(2S)-2-cyclohexyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]acetic acid
SMILESC=CCO[C@@H]1CCC[C@H]1OC(=O)N[C@H](C(=O)O)C1CCCCC1
InChIInChI=1S/C17H27NO5/c1-2-11-22-13-9-6-10-14(13)23-17(21)18-15(16(19)20)12-7-4-3-5-8-12/h2,12-15H,1,3-11H2,(H,18,21)(H,19,20)/t13-,14-,15+/m1/s1
InChIKeyJQTMDJRBZNLEMY-KFWWJZLASA-N
MW325.41 g/mol
LogP2.87
Rot. Bonds7

About (2S)-2-cyclohexyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]acetic acid

(2S)-2-cyclohexyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]acetic acid (PubChem CID 68664954) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]acetic acid
PubChem CID68664954
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Name(2S)-2-cyclohexyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]acetic acid
SMILESC=CCO[C@@H]1CCC[C@H]1OC(=O)N[C@H](C(=O)O)C1CCCCC1
InChIInChI=1S/C17H27NO5/c1-2-11-22-13-9-6-10-14(13)23-17(21)18-15(16(19)20)12-7-4-3-5-8-12/h2,12-15H,1,3-11H2,(H,18,21)(H,19,20)/t13-,14-,15+/m1/s1
InChIKeyJQTMDJRBZNLEMY-KFWWJZLASA-N
XLogP2.87
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-cyclopentyl-2-[[(1R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]acetic acid
CID 118983364
2-cyclohexyl-2-(hex-5-enoxycarbonylamino)acetic acid
CID 66781911
2-cyclohexyl-2-(hept-6-enoxycarbonylamino)acetic acid
CID 66782617
(2S)-2-cyclohexyl-2-[[(2R)-2-methylpent-4-enoxy]carbonylamino]acetic acid
CID 59279898
(2S)-2-cyclopentyl-2-(2-methylpent-4-enoxycarbonylamino)acetic acid
CID 59584889
(2S)-2-cyclopentyl-2-[[(3R)-3-prop-2-enoxypiperidine-1-carbonyl]amino]acetic acid
CID 135161209
2-cyclopentyl-2-(prop-2-enylamino)acetic acid
CID 62352508
(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)but-3-enoyl]amino]acetic acid
CID 143306447
[(1R,2R)-2-prop-2-enoxycyclopentyl] benzoate
CID 11334083
cesium;carbanide;2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 156707801
(2S)-2-[[(1R,2S)-2-but-3-enyl-1-methylcyclopentyl]oxycarbonylamino]-2-cyclopentylacetic acid
CID 66828478
N-cyclohexylcyclohexanamine;2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 66756723

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]acetic acid?
The IUPAC name of (2S)-2-cyclohexyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]acetic acid (CID 68664954) is (2S)-2-cyclohexyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]acetic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]acetic acid?
The canonical SMILES for (2S)-2-cyclohexyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]acetic acid is C=CCO[C@@H]1CCC[C@H]1OC(=O)N[C@H](C(=O)O)C1CCCCC1.
What is the InChIKey of (2S)-2-cyclohexyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]acetic acid?
The InChIKey is JQTMDJRBZNLEMY-KFWWJZLASA-N. The full InChI is InChI=1S/C17H27NO5/c1-2-11-22-13-9-6-10-14(13)23-17(21)18-15(16(19)20)12-7-4-3-5-8-12/h2,12-15H,1,3-11H2,(H,18,21)(H,19,20)/t13-,14-,15+/m1/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]acetic acid?
(2S)-2-cyclohexyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]acetic acid has a molecular weight of 325.41 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]acetic acid is sourced from PubChem (CID 68664954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).