(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoic acid;2-methylpropan-2-amine

C19H34N2O4 — CID 127255361

IUPAC(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoic acid;2-methylpropan-2-amine
SMILESC#CCCC[C@@H]1C[C@H]1OC(=O)N[C@H](C(=O)O)C(C)(C)C.CC(C)(C)N
InChIInChI=1S/C15H23NO4.C4H11N/c1-5-6-7-8-10-9-11(10)20-14(19)16-12(13(17)18)15(2,3)4;1-4(2,3)5/h1,10-12H,6-9H2,2-4H3,(H,16,19)(H,17,18);5H2,1-3H3/t10-,11-,12-;/m1./s1
InChIKeyYWWBXQRMMYKIGX-AUYLJXNTSA-N
MW354.49 g/mol
LogP3.15
Rot. Bonds6

About (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoic acid;2-methylpropan-2-amine

(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoic acid;2-methylpropan-2-amine (PubChem CID 127255361) has the molecular formula C19H34N2O4 and a molecular weight of 354.49 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoic acid;2-methylpropan-2-amine.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoic acid;2-methylpropan-2-amine
PubChem CID127255361
Molecular FormulaC19H34N2O4
Molecular Weight354.49 g/mol
Exact Mass354.25
IUPAC Name(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoic acid;2-methylpropan-2-amine
SMILESC#CCCC[C@@H]1C[C@H]1OC(=O)N[C@H](C(=O)O)C(C)(C)C.CC(C)(C)N
InChIInChI=1S/C15H23NO4.C4H11N/c1-5-6-7-8-10-9-11(10)20-14(19)16-12(13(17)18)15(2,3)4;1-4(2,3)5/h1,10-12H,6-9H2,2-4H3,(H,16,19)(H,17,18);5H2,1-3H3/t10-,11-,12-;/m1./s1
InChIKeyYWWBXQRMMYKIGX-AUYLJXNTSA-N
XLogP3.15
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoic acid;2-methylpropan-2-amine with MolForge

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Launch Full Analysis

Related Compounds

(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoate
CID 140648092
(2S)-2-[[(1R,2R)-2-(4-hydroxybutyl)cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid
CID 90058117
(2S)-3,3-dimethyl-2-[[(1R,2R)-2-(4-oxobutyl)cyclopropyl]oxycarbonylamino]butanoic acid
CID 90058118
(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]butanoic acid
CID 59287148
(2-pent-2-ynylcyclopropyl) N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)carbamate
CID 123519688
[(1R,2R)-2-pent-2-ynylcyclopropyl] N-[(3S)-2-hydroxy-4,4-dimethylpent-1-en-3-yl]carbamate
CID 118186910
3,3-dimethyl-2-[(2-pent-4-enyl-3-bicyclo[3.1.1]heptanyl)oxycarbonylamino]butanoic acid
CID 123818101
1-O-methyl 4-O-[(1R,2R)-2-pent-4-ynylcyclopropyl] (2S)-2-cyclopentylbutanedioate
CID 157074306
(2S)-2-cyclohexyl-4-oxo-4-[(1R,2R)-2-pent-4-ynylcyclopropyl]oxybutanoic acid
CID 153197642
(2S)-2-[[(1S,2R,3R,5S)-2-but-3-enyl-3-bicyclo[3.2.0]heptanyl]oxycarbonylamino]-3,3-dimethylbutanoic acid
CID 131996611
(2S)-3,3-dimethyl-2-[2-oxo-2-[(1R,2R)-2-pent-4-ynylcyclopropyl]oxyethyl]butanoic acid;(2S)-2-[[(1R,2R)-2-[5-[6-methoxy-3-[(3R,5S)-5-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxyquinoxalin-2-yl]pent-4-ynyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid;methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-methylpyrrolidine-2-carboxylate
CID 160831462
hydrazine;(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid
CID 86656444

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoic acid;2-methylpropan-2-amine?
The IUPAC name of (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoic acid;2-methylpropan-2-amine (CID 127255361) is (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoic acid;2-methylpropan-2-amine.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoic acid;2-methylpropan-2-amine?
The canonical SMILES for (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoic acid;2-methylpropan-2-amine is C#CCCC[C@@H]1C[C@H]1OC(=O)N[C@H](C(=O)O)C(C)(C)C.CC(C)(C)N.
What is the InChIKey of (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoic acid;2-methylpropan-2-amine?
The InChIKey is YWWBXQRMMYKIGX-AUYLJXNTSA-N. The full InChI is InChI=1S/C15H23NO4.C4H11N/c1-5-6-7-8-10-9-11(10)20-14(19)16-12(13(17)18)15(2,3)4;1-4(2,3)5/h1,10-12H,6-9H2,2-4H3,(H,16,19)(H,17,18);5H2,1-3H3/t10-,11-,12-;/m1./s1.
What are the key properties of (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoic acid;2-methylpropan-2-amine?
(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoic acid;2-methylpropan-2-amine has a molecular weight of 354.49 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoic acid;2-methylpropan-2-amine is sourced from PubChem (CID 127255361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).