methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(prop-2-ynylamino)butanoate

C13H20N2O5 — CID 46845659

IUPACmethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(prop-2-ynylamino)butanoate
SMILESC#CCNC(=O)[C@H](CC(=O)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H20N2O5/c1-6-7-14-11(17)9(8-10(16)19-5)15-12(18)20-13(2,3)4/h1,9H,7-8H2,2-5H3,(H,14,17)(H,15,18)/t9-/m0/s1
InChIKeyUXPZZPXOQZULRG-VIFPVBQESA-N
MW284.31 g/mol
LogP0.19
Rot. Bonds5

About methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(prop-2-ynylamino)butanoate

methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(prop-2-ynylamino)butanoate (PubChem CID 46845659) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(prop-2-ynylamino)butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(prop-2-ynylamino)butanoate
PubChem CID46845659
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Namemethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(prop-2-ynylamino)butanoate
SMILESC#CCNC(=O)[C@H](CC(=O)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H20N2O5/c1-6-7-14-11(17)9(8-10(16)19-5)15-12(18)20-13(2,3)4/h1,9H,7-8H2,2-5H3,(H,14,17)(H,15,18)/t9-/m0/s1
InChIKeyUXPZZPXOQZULRG-VIFPVBQESA-N
XLogP0.19
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 4104742
tert-butyl N-[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(prop-2-ynylamino)propyl]disulfanyl]-1-oxo-1-(prop-2-ynylamino)propan-2-yl]carbamate
CID 102083181
1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 75487896
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(prop-2-ynylamino)butanoate
CID 102364783
carbanide;methyl 4-(ethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;yttrium
CID 59932739
(3S)-4-(carboxymethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 15200226
methyl 5-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-4-oxopentanoate
CID 10716793
1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 171364156
benzyl (3S)-4-[(2-methoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 156621116
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(prop-2-ynylamino)pentanoate
CID 102364781
tert-butyl (3S)-4-(but-3-enylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 140727811
2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid
CID 3513171

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(prop-2-ynylamino)butanoate?
The IUPAC name of methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(prop-2-ynylamino)butanoate (CID 46845659) is methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(prop-2-ynylamino)butanoate.
What is the SMILES notation for methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(prop-2-ynylamino)butanoate?
The canonical SMILES for methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(prop-2-ynylamino)butanoate is C#CCNC(=O)[C@H](CC(=O)OC)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(prop-2-ynylamino)butanoate?
The InChIKey is UXPZZPXOQZULRG-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20N2O5/c1-6-7-14-11(17)9(8-10(16)19-5)15-12(18)20-13(2,3)4/h1,9H,7-8H2,2-5H3,(H,14,17)(H,15,18)/t9-/m0/s1.
What are the key properties of methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(prop-2-ynylamino)butanoate?
methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(prop-2-ynylamino)butanoate has a molecular weight of 284.31 g/mol, XLogP of 0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(prop-2-ynylamino)butanoate is sourced from PubChem (CID 46845659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).