tert-butyl N-[(2R,3S)-2-[benzyl(hydroxy)amino]-4-methylpentan-3-yl]carbamate

C18H30N2O3 — CID 130869227

IUPACtert-butyl N-[(2R,3S)-2-[benzyl(hydroxy)amino]-4-methylpentan-3-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)[C@@H](C)N(O)Cc1ccccc1
InChIInChI=1S/C18H30N2O3/c1-13(2)16(19-17(21)23-18(4,5)6)14(3)20(22)12-15-10-8-7-9-11-15/h7-11,13-14,16,22H,12H2,1-6H3,(H,19,21)/t14-,16+/m1/s1
InChIKeyISUPMCAQGKFBEW-ZBFHGGJFSA-N
MW322.45 g/mol
LogP3.82
Rot. Bonds6

About tert-butyl N-[(2R,3S)-2-[benzyl(hydroxy)amino]-4-methylpentan-3-yl]carbamate

tert-butyl N-[(2R,3S)-2-[benzyl(hydroxy)amino]-4-methylpentan-3-yl]carbamate (PubChem CID 130869227) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-2-[benzyl(hydroxy)amino]-4-methylpentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-2-[benzyl(hydroxy)amino]-4-methylpentan-3-yl]carbamate
PubChem CID130869227
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Nametert-butyl N-[(2R,3S)-2-[benzyl(hydroxy)amino]-4-methylpentan-3-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)[C@@H](C)N(O)Cc1ccccc1
InChIInChI=1S/C18H30N2O3/c1-13(2)16(19-17(21)23-18(4,5)6)14(3)20(22)12-15-10-8-7-9-11-15/h7-11,13-14,16,22H,12H2,1-6H3,(H,19,21)/t14-,16+/m1/s1
InChIKeyISUPMCAQGKFBEW-ZBFHGGJFSA-N
XLogP3.82
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R,3R)-3-[benzyl(hydroxy)amino]-1-hydroxybutan-2-yl]carbamate
CID 130848205
tert-butyl N-[(1S,2S)-1-[benzyl(hydroxy)amino]-1-cyanopropan-2-yl]carbamate
CID 7056297
tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86921437
tert-butyl N-[(1R,2S)-1-[benzyl(hydroxy)amino]-1-(furan-2-yl)propan-2-yl]carbamate
CID 102069202
tert-butyl N-[(1R,2R)-1-hydroxy-3-methyl-1-phenylbutan-2-yl]carbamate
CID 102037533
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl N-[(2S)-1-[benzyl-[3-[benzyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10628201
benzyl carbamate;2,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 143560151
tert-butyl N-[1-[benzyl-(2-chloroacetyl)amino]propan-2-yl]carbamate
CID 175047776
tert-butyl N-(1-amino-3-methyl-1-phenylbutan-2-yl)carbamate
CID 102537977
tert-butyl N-[(2R,3S)-3-hydroxy-4-phenylbutan-2-yl]carbamate
CID 96581873
tert-butyl N-[(2R,3S)-1-(dibenzylamino)-2-hydroxy-5-methylhexan-3-yl]carbamate
CID 57059484

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-2-[benzyl(hydroxy)amino]-4-methylpentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-2-[benzyl(hydroxy)amino]-4-methylpentan-3-yl]carbamate (CID 130869227) is tert-butyl N-[(2R,3S)-2-[benzyl(hydroxy)amino]-4-methylpentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-2-[benzyl(hydroxy)amino]-4-methylpentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-2-[benzyl(hydroxy)amino]-4-methylpentan-3-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)[C@@H](C)N(O)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(2R,3S)-2-[benzyl(hydroxy)amino]-4-methylpentan-3-yl]carbamate?
The InChIKey is ISUPMCAQGKFBEW-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-13(2)16(19-17(21)23-18(4,5)6)14(3)20(22)12-15-10-8-7-9-11-15/h7-11,13-14,16,22H,12H2,1-6H3,(H,19,21)/t14-,16+/m1/s1.
What are the key properties of tert-butyl N-[(2R,3S)-2-[benzyl(hydroxy)amino]-4-methylpentan-3-yl]carbamate?
tert-butyl N-[(2R,3S)-2-[benzyl(hydroxy)amino]-4-methylpentan-3-yl]carbamate has a molecular weight of 322.45 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-2-[benzyl(hydroxy)amino]-4-methylpentan-3-yl]carbamate is sourced from PubChem (CID 130869227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).