tert-butyl N-[1-[(1-azido-3-methyl-1-oxobutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C19H27N5O4 — CID 71325571

IUPACtert-butyl N-[1-[(1-azido-3-methyl-1-oxobutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N=[N+]=[N-]
InChIInChI=1S/C19H27N5O4/c1-12(2)15(17(26)23-24-20)22-16(25)14(11-13-9-7-6-8-10-13)21-18(27)28-19(3,4)5/h6-10,12,14-15H,11H2,1-5H3,(H,21,27)(H,22,25)
InChIKeyXFJPDSLQADVXBR-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.10
Rot. Bonds7

About tert-butyl N-[1-[(1-azido-3-methyl-1-oxobutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[(1-azido-3-methyl-1-oxobutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 71325571) has the molecular formula C19H27N5O4 and a molecular weight of 389.46 g/mol. Its IUPAC name is tert-butyl N-[1-[(1-azido-3-methyl-1-oxobutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(1-azido-3-methyl-1-oxobutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID71325571
Molecular FormulaC19H27N5O4
Molecular Weight389.46 g/mol
Exact Mass389.21
IUPAC Nametert-butyl N-[1-[(1-azido-3-methyl-1-oxobutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N=[N+]=[N-]
InChIInChI=1S/C19H27N5O4/c1-12(2)15(17(26)23-24-20)22-16(25)14(11-13-9-7-6-8-10-13)21-18(27)28-19(3,4)5/h6-10,12,14-15H,11H2,1-5H3,(H,21,27)(H,22,25)
InChIKeyXFJPDSLQADVXBR-UHFFFAOYSA-N
XLogP3.10
TPSA133.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[(1-azido-3-methyl-1-oxobutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
CID 577450
(2S,3S)-3-hydroxy-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoic acid
CID 95476727
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1-phenylpropan-2-ylamino)propan-2-yl]carbamate
CID 148813145
tert-butyl N-[(2S)-1-[[(2S)-1-(3-azidopropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 153408905
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
methyl (2R,3S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoate
CID 124722994
methyl (2R,3R)-3-hydroxy-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoate
CID 7073093
tert-butyl N-[(2R)-3-methyl-1-[[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 10937708
tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
tert-butyl N-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102407295
methyl (2R,3S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pent-4-enoate
CID 101023082
tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15929386

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(1-azido-3-methyl-1-oxobutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(1-azido-3-methyl-1-oxobutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 71325571) is tert-butyl N-[1-[(1-azido-3-methyl-1-oxobutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(1-azido-3-methyl-1-oxobutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(1-azido-3-methyl-1-oxobutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N=[N+]=[N-].
What is the InChIKey of tert-butyl N-[1-[(1-azido-3-methyl-1-oxobutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is XFJPDSLQADVXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O4/c1-12(2)15(17(26)23-24-20)22-16(25)14(11-13-9-7-6-8-10-13)21-18(27)28-19(3,4)5/h6-10,12,14-15H,11H2,1-5H3,(H,21,27)(H,22,25).
What are the key properties of tert-butyl N-[1-[(1-azido-3-methyl-1-oxobutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[(1-azido-3-methyl-1-oxobutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 389.46 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(1-azido-3-methyl-1-oxobutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 71325571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).