(2S,3S)-2-[[2-[(1R)-2-[(Z)-5-hydroxypent-2-enyl]-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoate

C18H28NO5- — CID 131708340

IUPAC(2S,3S)-2-[[2-[(1R)-2-[(Z)-5-hydroxypent-2-enyl]-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)C[C@H]1CCC(=O)C1C/C=C\CCO)C(=O)[O-]
InChIInChI=1S/C18H29NO5/c1-3-12(2)17(18(23)24)19-16(22)11-13-8-9-15(21)14(13)7-5-4-6-10-20/h4-5,12-14,17,20H,3,6-11H2,1-2H3,(H,19,22)(H,23,24)/p-1/b5-4-/t12-,13+,14?,17-/m0/s1
InChIKeyTXHIPUZLOILIIU-MJYWSMEFSA-M
MW338.42 g/mol
LogP0.58
Rot. Bonds10

About (2S,3S)-2-[[2-[(1R)-2-[(Z)-5-hydroxypent-2-enyl]-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoate

(2S,3S)-2-[[2-[(1R)-2-[(Z)-5-hydroxypent-2-enyl]-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoate (PubChem CID 131708340) has the molecular formula C18H28NO5- and a molecular weight of 338.42 g/mol. Its IUPAC name is (2S,3S)-2-[[2-[(1R)-2-[(Z)-5-hydroxypent-2-enyl]-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Name(2S,3S)-2-[[2-[(1R)-2-[(Z)-5-hydroxypent-2-enyl]-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoate
PubChem CID131708340
Molecular FormulaC18H28NO5-
Molecular Weight338.42 g/mol
Exact Mass338.20
IUPAC Name(2S,3S)-2-[[2-[(1R)-2-[(Z)-5-hydroxypent-2-enyl]-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)C[C@H]1CCC(=O)C1C/C=C\CCO)C(=O)[O-]
InChIInChI=1S/C18H29NO5/c1-3-12(2)17(18(23)24)19-16(22)11-13-8-9-15(21)14(13)7-5-4-6-10-20/h4-5,12-14,17,20H,3,6-11H2,1-2H3,(H,19,22)(H,23,24)/p-1/b5-4-/t12-,13+,14?,17-/m0/s1
InChIKeyTXHIPUZLOILIIU-MJYWSMEFSA-M
XLogP0.58
TPSA106.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-2-[(Z)-5-hydroxypent-2-enyl]-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoate?
The IUPAC name of (2S,3S)-2-[[2-[(1R)-2-[(Z)-5-hydroxypent-2-enyl]-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoate (CID 131708340) is (2S,3S)-2-[[2-[(1R)-2-[(Z)-5-hydroxypent-2-enyl]-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoate.
What is the SMILES notation for (2S,3S)-2-[[2-[(1R)-2-[(Z)-5-hydroxypent-2-enyl]-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoate?
The canonical SMILES for (2S,3S)-2-[[2-[(1R)-2-[(Z)-5-hydroxypent-2-enyl]-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)C[C@H]1CCC(=O)C1C/C=C\CCO)C(=O)[O-].
What is the InChIKey of (2S,3S)-2-[[2-[(1R)-2-[(Z)-5-hydroxypent-2-enyl]-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoate?
The InChIKey is TXHIPUZLOILIIU-MJYWSMEFSA-M. The full InChI is InChI=1S/C18H29NO5/c1-3-12(2)17(18(23)24)19-16(22)11-13-8-9-15(21)14(13)7-5-4-6-10-20/h4-5,12-14,17,20H,3,6-11H2,1-2H3,(H,19,22)(H,23,24)/p-1/b5-4-/t12-,13+,14?,17-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-[(1R)-2-[(Z)-5-hydroxypent-2-enyl]-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoate?
(2S,3S)-2-[[2-[(1R)-2-[(Z)-5-hydroxypent-2-enyl]-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoate has a molecular weight of 338.42 g/mol, XLogP of 0.58, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-[(1R)-2-[(Z)-5-hydroxypent-2-enyl]-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 131708340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).