tert-butyl (3S)-3-azido-4-[[(2S,3R)-3-hydroxy-1-oxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]butan-2-yl]amino]-4-oxobutanoate

C17H27N5O7 — CID 71664757

IUPACtert-butyl (3S)-3-azido-4-[[(2S,3R)-3-hydroxy-1-oxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]butan-2-yl]amino]-4-oxobutanoate
SMILESC=CCOC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)N=[N+]=[N-])[C@@H](C)O
InChIInChI=1S/C17H27N5O7/c1-6-7-28-13(25)9-19-16(27)14(10(2)23)20-15(26)11(21-22-18)8-12(24)29-17(3,4)5/h6,10-11,14,23H,1,7-9H2,2-5H3,(H,19,27)(H,20,26)/t10-,11+,14+/m1/s1
InChIKeyXYUKYPQKZSNGSH-SUNKGSAMSA-N
MW413.43 g/mol
LogP0.11
Rot. Bonds11

About tert-butyl (3S)-3-azido-4-[[(2S,3R)-3-hydroxy-1-oxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]butan-2-yl]amino]-4-oxobutanoate

tert-butyl (3S)-3-azido-4-[[(2S,3R)-3-hydroxy-1-oxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]butan-2-yl]amino]-4-oxobutanoate (PubChem CID 71664757) has the molecular formula C17H27N5O7 and a molecular weight of 413.43 g/mol. Its IUPAC name is tert-butyl (3S)-3-azido-4-[[(2S,3R)-3-hydroxy-1-oxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]butan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-azido-4-[[(2S,3R)-3-hydroxy-1-oxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]butan-2-yl]amino]-4-oxobutanoate
PubChem CID71664757
Molecular FormulaC17H27N5O7
Molecular Weight413.43 g/mol
Exact Mass413.19
IUPAC Nametert-butyl (3S)-3-azido-4-[[(2S,3R)-3-hydroxy-1-oxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]butan-2-yl]amino]-4-oxobutanoate
SMILESC=CCOC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)N=[N+]=[N-])[C@@H](C)O
InChIInChI=1S/C17H27N5O7/c1-6-7-28-13(25)9-19-16(27)14(10(2)23)20-15(26)11(21-22-18)8-12(24)29-17(3,4)5/h6,10-11,14,23H,1,7-9H2,2-5H3,(H,19,27)(H,20,26)/t10-,11+,14+/m1/s1
InChIKeyXYUKYPQKZSNGSH-SUNKGSAMSA-N
XLogP0.11
TPSA179.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

sodium;(2S)-2-azido-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;azide
CID 157049531
tert-butyl (3S)-3-amino-4-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoate
CID 10051712
tert-butyl (4S)-4-methyl-5-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-5-oxopentanoate
CID 143896016
ethyl 2-[[(2S)-3-methyl-2-[[(2R)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]butanoyl]amino]acetate
CID 23278426
tert-butyl (3S)-3-methyl-4-oxo-4-(prop-2-enylamino)butanoate
CID 11746358
tert-butyl (2R,3S)-3-azido-2-hydroxybutanoate
CID 10655692
tert-butyl 2-[[(2R)-1-oxo-1-(prop-2-enoxyamino)propan-2-yl]amino]acetate
CID 166646983
tert-butyl 2-(2-hydroxypropanoylamino)acetate
CID 169085959
6-O-tert-butyl 1-O-prop-2-enyl 4-amino-2-hydroxy-3-oxohexanedioate
CID 174397044
tert-butyl N-[(2S)-1-[[(2S,3R)-1-[[2-[(2-hydrazinyl-2-oxoethyl)amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 10478034
ethyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate
CID 12807306
ethane;prop-2-enyl 2-[(3-amino-2-hydroxyhexanoyl)amino]acetate
CID 142110693

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-azido-4-[[(2S,3R)-3-hydroxy-1-oxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]butan-2-yl]amino]-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-3-azido-4-[[(2S,3R)-3-hydroxy-1-oxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]butan-2-yl]amino]-4-oxobutanoate (CID 71664757) is tert-butyl (3S)-3-azido-4-[[(2S,3R)-3-hydroxy-1-oxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]butan-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-3-azido-4-[[(2S,3R)-3-hydroxy-1-oxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]butan-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-3-azido-4-[[(2S,3R)-3-hydroxy-1-oxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]butan-2-yl]amino]-4-oxobutanoate is C=CCOC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)N=[N+]=[N-])[C@@H](C)O.
What is the InChIKey of tert-butyl (3S)-3-azido-4-[[(2S,3R)-3-hydroxy-1-oxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]butan-2-yl]amino]-4-oxobutanoate?
The InChIKey is XYUKYPQKZSNGSH-SUNKGSAMSA-N. The full InChI is InChI=1S/C17H27N5O7/c1-6-7-28-13(25)9-19-16(27)14(10(2)23)20-15(26)11(21-22-18)8-12(24)29-17(3,4)5/h6,10-11,14,23H,1,7-9H2,2-5H3,(H,19,27)(H,20,26)/t10-,11+,14+/m1/s1.
What are the key properties of tert-butyl (3S)-3-azido-4-[[(2S,3R)-3-hydroxy-1-oxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]butan-2-yl]amino]-4-oxobutanoate?
tert-butyl (3S)-3-azido-4-[[(2S,3R)-3-hydroxy-1-oxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]butan-2-yl]amino]-4-oxobutanoate has a molecular weight of 413.43 g/mol, XLogP of 0.11, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-azido-4-[[(2S,3R)-3-hydroxy-1-oxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]butan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 71664757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).