(3S)-3-[[4-cyclopentyl-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]butanoic acid

C17H29NO5 — CID 121435406

IUPAC(3S)-3-[[4-cyclopentyl-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]butanoic acid
SMILESC[C@@H](CC(=O)O)NC(CC(=O)C1CCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO5/c1-11(9-15(20)21)18-13(16(22)23-17(2,3)4)10-14(19)12-7-5-6-8-12/h11-13,18H,5-10H2,1-4H3,(H,20,21)/t11-,13?/m0/s1
InChIKeyHBZMNOXSOGYHES-AMGKYWFPSA-N
MW327.42 g/mol
LogP2.30
Rot. Bonds8

About (3S)-3-[[4-cyclopentyl-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]butanoic acid

(3S)-3-[[4-cyclopentyl-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]butanoic acid (PubChem CID 121435406) has the molecular formula C17H29NO5 and a molecular weight of 327.42 g/mol. Its IUPAC name is (3S)-3-[[4-cyclopentyl-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[[4-cyclopentyl-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]butanoic acid
PubChem CID121435406
Molecular FormulaC17H29NO5
Molecular Weight327.42 g/mol
Exact Mass327.20
IUPAC Name(3S)-3-[[4-cyclopentyl-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]butanoic acid
SMILESC[C@@H](CC(=O)O)NC(CC(=O)C1CCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO5/c1-11(9-15(20)21)18-13(16(22)23-17(2,3)4)10-14(19)12-7-5-6-8-12/h11-13,18H,5-10H2,1-4H3,(H,20,21)/t11-,13?/m0/s1
InChIKeyHBZMNOXSOGYHES-AMGKYWFPSA-N
XLogP2.30
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[[4-cyclopentyl-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]butanoic acid with MolForge

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Related Compounds

tert-butyl 2-amino-4-cyclopentyl-4-oxobutanoate
CID 104749788
(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(propan-2-ylamino)pentanoic acid
CID 155043416
5-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 138487677
(3R)-3-(cyclohexanecarbonylamino)butanoic acid
CID 51885508
3-cyclobutyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 77230180
methyl 5-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 174948057
3-[[(1R)-1-cyclohexylethyl]amino]butanoic acid
CID 81385050
(3S)-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoic acid
CID 178200147
(2S)-2-(cyclobutanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82840627
3-(cyclopentylmethylamino)butanoic acid
CID 43536958
1-cyclohexyl-3-methylbutan-1-one
CID 4144247
(3S)-3-(3-cyclopentylpropanoylamino)butanoic acid
CID 93262756

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-cyclopentyl-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]butanoic acid?
The IUPAC name of (3S)-3-[[4-cyclopentyl-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]butanoic acid (CID 121435406) is (3S)-3-[[4-cyclopentyl-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]butanoic acid.
What is the SMILES notation for (3S)-3-[[4-cyclopentyl-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]butanoic acid?
The canonical SMILES for (3S)-3-[[4-cyclopentyl-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]butanoic acid is C[C@@H](CC(=O)O)NC(CC(=O)C1CCCC1)C(=O)OC(C)(C)C.
What is the InChIKey of (3S)-3-[[4-cyclopentyl-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]butanoic acid?
The InChIKey is HBZMNOXSOGYHES-AMGKYWFPSA-N. The full InChI is InChI=1S/C17H29NO5/c1-11(9-15(20)21)18-13(16(22)23-17(2,3)4)10-14(19)12-7-5-6-8-12/h11-13,18H,5-10H2,1-4H3,(H,20,21)/t11-,13?/m0/s1.
What are the key properties of (3S)-3-[[4-cyclopentyl-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]butanoic acid?
(3S)-3-[[4-cyclopentyl-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]butanoic acid has a molecular weight of 327.42 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-cyclopentyl-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]butanoic acid is sourced from PubChem (CID 121435406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).