(3S)-3-amino-4-oxo-4-[[2-(2,2,4,4-tetramethylpentan-3-yloxymethyl)cyclopropyl]amino]butanoic acid;2,2,4,4-tetramethylpentan-3-ol

C26H52N2O5 — CID 18603718

IUPAC(3S)-3-amino-4-oxo-4-[[2-(2,2,4,4-tetramethylpentan-3-yloxymethyl)cyclopropyl]amino]butanoic acid;2,2,4,4-tetramethylpentan-3-ol
SMILESCC(C)(C)C(O)C(C)(C)C.CC(C)(C)C(OCC1CC1NC(=O)[C@@H](N)CC(=O)O)C(C)(C)C
InChIInChI=1S/C17H32N2O4.C9H20O/c1-16(2,3)15(17(4,5)6)23-9-10-7-12(10)19-14(22)11(18)8-13(20)21;1-8(2,3)7(10)9(4,5)6/h10-12,15H,7-9,18H2,1-6H3,(H,19,22)(H,20,21);7,10H,1-6H3/t10?,11-,12?;/m0./s1
InChIKeyGJDVBFSWPFNUAH-QUPZBEGFSA-N
MW472.71 g/mol
LogP4.21
Rot. Bonds7

About (3S)-3-amino-4-oxo-4-[[2-(2,2,4,4-tetramethylpentan-3-yloxymethyl)cyclopropyl]amino]butanoic acid;2,2,4,4-tetramethylpentan-3-ol

(3S)-3-amino-4-oxo-4-[[2-(2,2,4,4-tetramethylpentan-3-yloxymethyl)cyclopropyl]amino]butanoic acid;2,2,4,4-tetramethylpentan-3-ol (PubChem CID 18603718) has the molecular formula C26H52N2O5 and a molecular weight of 472.71 g/mol. Its IUPAC name is (3S)-3-amino-4-oxo-4-[[2-(2,2,4,4-tetramethylpentan-3-yloxymethyl)cyclopropyl]amino]butanoic acid;2,2,4,4-tetramethylpentan-3-ol.

Molecular Properties

Compound Name(3S)-3-amino-4-oxo-4-[[2-(2,2,4,4-tetramethylpentan-3-yloxymethyl)cyclopropyl]amino]butanoic acid;2,2,4,4-tetramethylpentan-3-ol
PubChem CID18603718
Molecular FormulaC26H52N2O5
Molecular Weight472.71 g/mol
Exact Mass472.39
IUPAC Name(3S)-3-amino-4-oxo-4-[[2-(2,2,4,4-tetramethylpentan-3-yloxymethyl)cyclopropyl]amino]butanoic acid;2,2,4,4-tetramethylpentan-3-ol
SMILESCC(C)(C)C(O)C(C)(C)C.CC(C)(C)C(OCC1CC1NC(=O)[C@@H](N)CC(=O)O)C(C)(C)C
InChIInChI=1S/C17H32N2O4.C9H20O/c1-16(2,3)15(17(4,5)6)23-9-10-7-12(10)19-14(22)11(18)8-13(20)21;1-8(2,3)7(10)9(4,5)6/h10-12,15H,7-9,18H2,1-6H3,(H,19,22)(H,20,21);7,10H,1-6H3/t10?,11-,12?;/m0./s1
InChIKeyGJDVBFSWPFNUAH-QUPZBEGFSA-N
XLogP4.21
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.71
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3S)-3-amino-4-oxo-4-[[2-(2,2,4,4-tetramethylpentan-3-yloxymethyl)cyclopropyl]amino]butanoic acid;2,2,4,4-tetramethylpentan-3-ol with MolForge

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Related Compounds

(3S)-3-amino-4-[[1-hydroxy-3-(2,2,4,4-tetramethylpentan-3-yloxy)propan-2-yl]amino]-4-oxobutanoic acid;2,2,4,4-tetramethylpentan-3-ol
CID 18603709
3-amino-4-oxo-4-[(3,3,5,5-tetramethylcyclohexyl)amino]butanoic acid
CID 103966570
3-amino-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-oxobutanoic acid
CID 107222087
(2S)-2-amino-3,3-dimethyl-N-(2-propylcyclopropyl)butanamide
CID 103812752
(3S)-3-amino-4-[[1-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]cyclopropyl]amino]-4-oxobutanoic acid
CID 18605568
3-amino-4-[(2-methoxy-2-methylpropyl)amino]-4-oxobutanoic acid
CID 104761265
3-amino-4-hydrazinyl-4-oxobutanoic acid
CID 18780182
(3S)-3-amino-4-oxo-4-[[1-(3,3,5,5-tetramethylheptan-4-yloxymethyl)cyclopropyl]amino]butanoic acid
CID 54361366
3-[(2-ethylcyclopropyl)carbamoylamino]-4,4-dimethylpentanoic acid
CID 114109065
(2S)-2-amino-N-(2-ethylcyclopropyl)-3-methylbutanamide
CID 103796865
3-amino-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoic acid
CID 560349
3-amino-4-hydrazinyl-4-oxobutanoic acid;dihydrochloride
CID 138991140

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-oxo-4-[[2-(2,2,4,4-tetramethylpentan-3-yloxymethyl)cyclopropyl]amino]butanoic acid;2,2,4,4-tetramethylpentan-3-ol?
The IUPAC name of (3S)-3-amino-4-oxo-4-[[2-(2,2,4,4-tetramethylpentan-3-yloxymethyl)cyclopropyl]amino]butanoic acid;2,2,4,4-tetramethylpentan-3-ol (CID 18603718) is (3S)-3-amino-4-oxo-4-[[2-(2,2,4,4-tetramethylpentan-3-yloxymethyl)cyclopropyl]amino]butanoic acid;2,2,4,4-tetramethylpentan-3-ol.
What is the SMILES notation for (3S)-3-amino-4-oxo-4-[[2-(2,2,4,4-tetramethylpentan-3-yloxymethyl)cyclopropyl]amino]butanoic acid;2,2,4,4-tetramethylpentan-3-ol?
The canonical SMILES for (3S)-3-amino-4-oxo-4-[[2-(2,2,4,4-tetramethylpentan-3-yloxymethyl)cyclopropyl]amino]butanoic acid;2,2,4,4-tetramethylpentan-3-ol is CC(C)(C)C(O)C(C)(C)C.CC(C)(C)C(OCC1CC1NC(=O)[C@@H](N)CC(=O)O)C(C)(C)C.
What is the InChIKey of (3S)-3-amino-4-oxo-4-[[2-(2,2,4,4-tetramethylpentan-3-yloxymethyl)cyclopropyl]amino]butanoic acid;2,2,4,4-tetramethylpentan-3-ol?
The InChIKey is GJDVBFSWPFNUAH-QUPZBEGFSA-N. The full InChI is InChI=1S/C17H32N2O4.C9H20O/c1-16(2,3)15(17(4,5)6)23-9-10-7-12(10)19-14(22)11(18)8-13(20)21;1-8(2,3)7(10)9(4,5)6/h10-12,15H,7-9,18H2,1-6H3,(H,19,22)(H,20,21);7,10H,1-6H3/t10?,11-,12?;/m0./s1.
What are the key properties of (3S)-3-amino-4-oxo-4-[[2-(2,2,4,4-tetramethylpentan-3-yloxymethyl)cyclopropyl]amino]butanoic acid;2,2,4,4-tetramethylpentan-3-ol?
(3S)-3-amino-4-oxo-4-[[2-(2,2,4,4-tetramethylpentan-3-yloxymethyl)cyclopropyl]amino]butanoic acid;2,2,4,4-tetramethylpentan-3-ol has a molecular weight of 472.71 g/mol, XLogP of 4.21, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-oxo-4-[[2-(2,2,4,4-tetramethylpentan-3-yloxymethyl)cyclopropyl]amino]butanoic acid;2,2,4,4-tetramethylpentan-3-ol is sourced from PubChem (CID 18603718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).