(3S)-3-amino-4-[[4-(2-tert-butylcyclopentyl)-1-methoxy-1-oxobut-2-en-2-yl]amino]-4-oxobutanoic acid

C18H30N2O5 — CID 54123717

IUPAC(3S)-3-amino-4-[[4-(2-tert-butylcyclopentyl)-1-methoxy-1-oxobut-2-en-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)C(=CCC1CCCC1C(C)(C)C)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C18H30N2O5/c1-18(2,3)12-7-5-6-11(12)8-9-14(17(24)25-4)20-16(23)13(19)10-15(21)22/h9,11-13H,5-8,10,19H2,1-4H3,(H,20,23)(H,21,22)/t11?,12?,13-/m0/s1
InChIKeyNPNCFMGEDUYLCO-BPCQOVAHSA-N
MW354.45 g/mol
LogP1.81
Rot. Bonds7

About (3S)-3-amino-4-[[4-(2-tert-butylcyclopentyl)-1-methoxy-1-oxobut-2-en-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[4-(2-tert-butylcyclopentyl)-1-methoxy-1-oxobut-2-en-2-yl]amino]-4-oxobutanoic acid (PubChem CID 54123717) has the molecular formula C18H30N2O5 and a molecular weight of 354.45 g/mol. Its IUPAC name is (3S)-3-amino-4-[[4-(2-tert-butylcyclopentyl)-1-methoxy-1-oxobut-2-en-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[4-(2-tert-butylcyclopentyl)-1-methoxy-1-oxobut-2-en-2-yl]amino]-4-oxobutanoic acid
PubChem CID54123717
Molecular FormulaC18H30N2O5
Molecular Weight354.45 g/mol
Exact Mass354.22
IUPAC Name(3S)-3-amino-4-[[4-(2-tert-butylcyclopentyl)-1-methoxy-1-oxobut-2-en-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)C(=CCC1CCCC1C(C)(C)C)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C18H30N2O5/c1-18(2,3)12-7-5-6-11(12)8-9-14(17(24)25-4)20-16(23)13(19)10-15(21)22/h9,11-13H,5-8,10,19H2,1-4H3,(H,20,23)(H,21,22)/t11?,12?,13-/m0/s1
InChIKeyNPNCFMGEDUYLCO-BPCQOVAHSA-N
XLogP1.81
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[4-(2-tert-butylcyclopentyl)-1-methoxy-1-oxobut-2-en-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[4-(2-tert-butylcyclopentyl)-1-methoxy-1-oxobut-2-en-2-yl]amino]-4-oxobutanoic acid (CID 54123717) is (3S)-3-amino-4-[[4-(2-tert-butylcyclopentyl)-1-methoxy-1-oxobut-2-en-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[4-(2-tert-butylcyclopentyl)-1-methoxy-1-oxobut-2-en-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[4-(2-tert-butylcyclopentyl)-1-methoxy-1-oxobut-2-en-2-yl]amino]-4-oxobutanoic acid is COC(=O)C(=CCC1CCCC1C(C)(C)C)NC(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-[[4-(2-tert-butylcyclopentyl)-1-methoxy-1-oxobut-2-en-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is NPNCFMGEDUYLCO-BPCQOVAHSA-N. The full InChI is InChI=1S/C18H30N2O5/c1-18(2,3)12-7-5-6-11(12)8-9-14(17(24)25-4)20-16(23)13(19)10-15(21)22/h9,11-13H,5-8,10,19H2,1-4H3,(H,20,23)(H,21,22)/t11?,12?,13-/m0/s1.
What are the key properties of (3S)-3-amino-4-[[4-(2-tert-butylcyclopentyl)-1-methoxy-1-oxobut-2-en-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[4-(2-tert-butylcyclopentyl)-1-methoxy-1-oxobut-2-en-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 354.45 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[4-(2-tert-butylcyclopentyl)-1-methoxy-1-oxobut-2-en-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 54123717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).