(2S,3S)-2-[[2-[(1S,2S)-2-hydroxy-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]-3-methylpentanoic acid

C18H29NO5 — CID 162823329

IUPAC(2S,3S)-2-[[2-[(1S,2S)-2-hydroxy-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]-3-methylpentanoic acid
SMILESCC/C=C\C[C@@]1(O)C(=O)CC[C@H]1CC(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C18H29NO5/c1-4-6-7-10-18(24)13(8-9-14(18)20)11-15(21)19-16(17(22)23)12(3)5-2/h6-7,12-13,16,24H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/b7-6-/t12-,13-,16-,18-/m0/s1
InChIKeyNWEIZGILJOXCCO-FRXQYSGXSA-N
MW339.43 g/mol
LogP2.06
Rot. Bonds9

About (2S,3S)-2-[[2-[(1S,2S)-2-hydroxy-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[2-[(1S,2S)-2-hydroxy-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]-3-methylpentanoic acid (PubChem CID 162823329) has the molecular formula C18H29NO5 and a molecular weight of 339.43 g/mol. Its IUPAC name is (2S,3S)-2-[[2-[(1S,2S)-2-hydroxy-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-[(1S,2S)-2-hydroxy-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]-3-methylpentanoic acid
PubChem CID162823329
Molecular FormulaC18H29NO5
Molecular Weight339.43 g/mol
Exact Mass339.20
IUPAC Name(2S,3S)-2-[[2-[(1S,2S)-2-hydroxy-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]-3-methylpentanoic acid
SMILESCC/C=C\C[C@@]1(O)C(=O)CC[C@H]1CC(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C18H29NO5/c1-4-6-7-10-18(24)13(8-9-14(18)20)11-15(21)19-16(17(22)23)12(3)5-2/h6-7,12-13,16,24H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/b7-6-/t12-,13-,16-,18-/m0/s1
InChIKeyNWEIZGILJOXCCO-FRXQYSGXSA-N
XLogP2.06
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-[[2-[(1S,2R)-2-hydroxy-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]-3-methylpentanoic acid
CID 162823326
(3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoic acid
CID 162926879
methoxymethane;3-methyl-2-[[2-[3-methylidene-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoic acid
CID 144809041
(2S)-3-methyl-2-[[2-(thian-4-yl)acetyl]amino]pentanoic acid
CID 83145180
(2S,3S)-3-methyl-2-[[2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoate
CID 146037282
(2S,3S)-2-[[2-(cyclopropylmethoxy)acetyl]amino]-3-methylpentanoic acid
CID 119194038
2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 79607263
(2S,3S)-3-methyl-2-[[2-(oxolan-2-yl)acetyl]amino]pentanoic acid
CID 65157376
(2S,3S)-2-[[2-(cyclopropylamino)acetyl]amino]-3-methylpentanoic acid
CID 61172077
(2S,3S)-2-(3-cyclopropylpropanoylamino)-3-methylpentanoic acid
CID 103790464
(2S)-2-[[cyclopropyl(methyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61196193
(2S,3S)-2-(3,4-dimethylpentanoylamino)-3-methylpentanoic acid
CID 119193969

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-[(1S,2S)-2-hydroxy-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-[(1S,2S)-2-hydroxy-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]-3-methylpentanoic acid (CID 162823329) is (2S,3S)-2-[[2-[(1S,2S)-2-hydroxy-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-[(1S,2S)-2-hydroxy-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-[(1S,2S)-2-hydroxy-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]-3-methylpentanoic acid is CC/C=C\C[C@@]1(O)C(=O)CC[C@H]1CC(=O)N[C@H](C(=O)O)[C@@H](C)CC.
What is the InChIKey of (2S,3S)-2-[[2-[(1S,2S)-2-hydroxy-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]-3-methylpentanoic acid?
The InChIKey is NWEIZGILJOXCCO-FRXQYSGXSA-N. The full InChI is InChI=1S/C18H29NO5/c1-4-6-7-10-18(24)13(8-9-14(18)20)11-15(21)19-16(17(22)23)12(3)5-2/h6-7,12-13,16,24H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/b7-6-/t12-,13-,16-,18-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-[(1S,2S)-2-hydroxy-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-[(1S,2S)-2-hydroxy-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]-3-methylpentanoic acid has a molecular weight of 339.43 g/mol, XLogP of 2.06, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-[(1S,2S)-2-hydroxy-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 162823329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).