(2S,3S)-2-[[2-[(1R,2S)-2-[(Z)-4-carboxylatobut-2-enyl]-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoate

C18H25NO6-2 — CID 126961097

IUPAC(2S,3S)-2-[[2-[(1R,2S)-2-[(Z)-4-carboxylatobut-2-enyl]-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)C[C@H]1CCC(=O)[C@H]1C/C=C\CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C18H27NO6/c1-3-11(2)17(18(24)25)19-15(21)10-12-8-9-14(20)13(12)6-4-5-7-16(22)23/h4-5,11-13,17H,3,6-10H2,1-2H3,(H,19,21)(H,22,23)(H,24,25)/p-2/b5-4-/t11-,12+,13-,17-/m0/s1
InChIKeyJGWHHQHWBOQVJU-SIEWLTCVSA-L
MW351.40 g/mol
LogP-0.66
Rot. Bonds10

About (2S,3S)-2-[[2-[(1R,2S)-2-[(Z)-4-carboxylatobut-2-enyl]-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoate

(2S,3S)-2-[[2-[(1R,2S)-2-[(Z)-4-carboxylatobut-2-enyl]-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoate (PubChem CID 126961097) has the molecular formula C18H25NO6-2 and a molecular weight of 351.40 g/mol. Its IUPAC name is (2S,3S)-2-[[2-[(1R,2S)-2-[(Z)-4-carboxylatobut-2-enyl]-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Name(2S,3S)-2-[[2-[(1R,2S)-2-[(Z)-4-carboxylatobut-2-enyl]-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoate
PubChem CID126961097
Molecular FormulaC18H25NO6-2
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Name(2S,3S)-2-[[2-[(1R,2S)-2-[(Z)-4-carboxylatobut-2-enyl]-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)C[C@H]1CCC(=O)[C@H]1C/C=C\CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C18H27NO6/c1-3-11(2)17(18(24)25)19-15(21)10-12-8-9-14(20)13(12)6-4-5-7-16(22)23/h4-5,11-13,17H,3,6-10H2,1-2H3,(H,19,21)(H,22,23)(H,24,25)/p-2/b5-4-/t11-,12+,13-,17-/m0/s1
InChIKeyJGWHHQHWBOQVJU-SIEWLTCVSA-L
XLogP-0.66
TPSA126.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-[(1R,2S)-2-[(Z)-4-carboxylatobut-2-enyl]-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoate?
The IUPAC name of (2S,3S)-2-[[2-[(1R,2S)-2-[(Z)-4-carboxylatobut-2-enyl]-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoate (CID 126961097) is (2S,3S)-2-[[2-[(1R,2S)-2-[(Z)-4-carboxylatobut-2-enyl]-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoate.
What is the SMILES notation for (2S,3S)-2-[[2-[(1R,2S)-2-[(Z)-4-carboxylatobut-2-enyl]-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoate?
The canonical SMILES for (2S,3S)-2-[[2-[(1R,2S)-2-[(Z)-4-carboxylatobut-2-enyl]-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)C[C@H]1CCC(=O)[C@H]1C/C=C\CC(=O)[O-])C(=O)[O-].
What is the InChIKey of (2S,3S)-2-[[2-[(1R,2S)-2-[(Z)-4-carboxylatobut-2-enyl]-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoate?
The InChIKey is JGWHHQHWBOQVJU-SIEWLTCVSA-L. The full InChI is InChI=1S/C18H27NO6/c1-3-11(2)17(18(24)25)19-15(21)10-12-8-9-14(20)13(12)6-4-5-7-16(22)23/h4-5,11-13,17H,3,6-10H2,1-2H3,(H,19,21)(H,22,23)(H,24,25)/p-2/b5-4-/t11-,12+,13-,17-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-[(1R,2S)-2-[(Z)-4-carboxylatobut-2-enyl]-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoate?
(2S,3S)-2-[[2-[(1R,2S)-2-[(Z)-4-carboxylatobut-2-enyl]-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoate has a molecular weight of 351.40 g/mol, XLogP of -0.66, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-[(1R,2S)-2-[(Z)-4-carboxylatobut-2-enyl]-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 126961097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).