tert-butyl (4S)-4-methyl-5-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-5-oxopentanoate

C18H31NO5 — CID 143896016

IUPACtert-butyl (4S)-4-methyl-5-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-5-oxopentanoate
SMILESC=CCOC(=O)[C@@H](NC(=O)[C@@H](C)CCC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C18H31NO5/c1-8-11-23-17(22)15(12(2)3)19-16(21)13(4)9-10-14(20)24-18(5,6)7/h8,12-13,15H,1,9-11H2,2-7H3,(H,19,21)/t13-,15-/m0/s1
InChIKeyVQFLVKQSSCWWNY-ZFWWWQNUSA-N
MW341.45 g/mol
LogP2.61
Rot. Bonds9

About tert-butyl (4S)-4-methyl-5-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-5-oxopentanoate

tert-butyl (4S)-4-methyl-5-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-5-oxopentanoate (PubChem CID 143896016) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is tert-butyl (4S)-4-methyl-5-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-4-methyl-5-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-5-oxopentanoate
PubChem CID143896016
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC Nametert-butyl (4S)-4-methyl-5-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-5-oxopentanoate
SMILESC=CCOC(=O)[C@@H](NC(=O)[C@@H](C)CCC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C18H31NO5/c1-8-11-23-17(22)15(12(2)3)19-16(21)13(4)9-10-14(20)24-18(5,6)7/h8,12-13,15H,1,9-11H2,2-7H3,(H,19,21)/t13-,15-/m0/s1
InChIKeyVQFLVKQSSCWWNY-ZFWWWQNUSA-N
XLogP2.61
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 3-methyl-2-[[5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]pentanoate
CID 123593053
methyl (2R,3S)-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 10787166
prop-2-enyl 4-methyl-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]pent-3-enoate
CID 134322919
[(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-prop-2-enoxypentan-2-yl]azanium
CID 7015064
5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-prop-2-enoxycarbonylpentanoic acid
CID 154734289
(2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 175962941
prop-2-enyl 3-methyl-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]pentanoate
CID 135202310
tert-butyl (4S)-5-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 12944630
tert-butyl (4S)-4-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate
CID 12944639
(2S)-7-[(2-methylpropan-2-yl)oxy]-7-oxo-2-(prop-2-enoxycarbonylamino)heptanoic acid
CID 160810930
prop-2-enyl (2S)-3-methyl-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioyl]amino]-3-phenylpropanoyl]amino]butanoate
CID 11733699
5-O-methyl 1-O-prop-2-enyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
CID 89422559

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-methyl-5-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-5-oxopentanoate?
The IUPAC name of tert-butyl (4S)-4-methyl-5-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-5-oxopentanoate (CID 143896016) is tert-butyl (4S)-4-methyl-5-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (4S)-4-methyl-5-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-5-oxopentanoate?
The canonical SMILES for tert-butyl (4S)-4-methyl-5-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-5-oxopentanoate is C=CCOC(=O)[C@@H](NC(=O)[C@@H](C)CCC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl (4S)-4-methyl-5-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-5-oxopentanoate?
The InChIKey is VQFLVKQSSCWWNY-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H31NO5/c1-8-11-23-17(22)15(12(2)3)19-16(21)13(4)9-10-14(20)24-18(5,6)7/h8,12-13,15H,1,9-11H2,2-7H3,(H,19,21)/t13-,15-/m0/s1.
What are the key properties of tert-butyl (4S)-4-methyl-5-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-5-oxopentanoate?
tert-butyl (4S)-4-methyl-5-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-5-oxopentanoate has a molecular weight of 341.45 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-methyl-5-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 143896016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).