tert-butyl N-amino-N-[(2R)-2-amino-3-phenylpropanoyl]carbamate

C14H21N3O3 — CID 154179314

IUPACtert-butyl N-amino-N-[(2R)-2-amino-3-phenylpropanoyl]carbamate
SMILESCC(C)(C)OC(=O)N(N)C(=O)[C@H](N)Cc1ccccc1
InChIInChI=1S/C14H21N3O3/c1-14(2,3)20-13(19)17(16)12(18)11(15)9-10-7-5-4-6-8-10/h4-8,11H,9,15-16H2,1-3H3/t11-/m1/s1
InChIKeySZYNSFKLLNIROP-LLVKDONJSA-N
MW279.34 g/mol
LogP1.19
Rot. Bonds3

About tert-butyl N-amino-N-[(2R)-2-amino-3-phenylpropanoyl]carbamate

tert-butyl N-amino-N-[(2R)-2-amino-3-phenylpropanoyl]carbamate (PubChem CID 154179314) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is tert-butyl N-amino-N-[(2R)-2-amino-3-phenylpropanoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-amino-N-[(2R)-2-amino-3-phenylpropanoyl]carbamate
PubChem CID154179314
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Nametert-butyl N-amino-N-[(2R)-2-amino-3-phenylpropanoyl]carbamate
SMILESCC(C)(C)OC(=O)N(N)C(=O)[C@H](N)Cc1ccccc1
InChIInChI=1S/C14H21N3O3/c1-14(2,3)20-13(19)17(16)12(18)11(15)9-10-7-5-4-6-8-10/h4-8,11H,9,15-16H2,1-3H3/t11-/m1/s1
InChIKeySZYNSFKLLNIROP-LLVKDONJSA-N
XLogP1.19
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-amino-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate
CID 135391413
tert-butyl 2-[[(2S)-2-amino-3-phenylpropanoyl]-hydroxyamino]-3-methylbutanoate
CID 118536573
methyl (2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 67423761
benzyl N-(2-amino-3-phenylpropanoyl)-N-tert-butylcarbamate
CID 121493861
tert-butyl N-[(2S)-2-amino-3-(4-aminophenyl)propanoyl]-N-hydroxycarbamate
CID 87751032
4-amino-2-[(2-amino-3-methylbutanoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-5-phenylpentanoic acid
CID 175356954
tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[[(2S,3S,4R,5S)-5-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 22881820
tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[[(2R,3S,4R,5R)-5-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 57187209
tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]phenyl]carbamate
CID 69081061
tert-butyl 2-amino-3-[4-(benzylamino)phenyl]propanoate
CID 57170607
acetic acid;tert-butyl (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoate
CID 162225778
tert-butyl N-[(2S)-1-[[(2S,3R,4R,5S)-5-amino-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate
CID 22881819

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-amino-N-[(2R)-2-amino-3-phenylpropanoyl]carbamate?
The IUPAC name of tert-butyl N-amino-N-[(2R)-2-amino-3-phenylpropanoyl]carbamate (CID 154179314) is tert-butyl N-amino-N-[(2R)-2-amino-3-phenylpropanoyl]carbamate.
What is the SMILES notation for tert-butyl N-amino-N-[(2R)-2-amino-3-phenylpropanoyl]carbamate?
The canonical SMILES for tert-butyl N-amino-N-[(2R)-2-amino-3-phenylpropanoyl]carbamate is CC(C)(C)OC(=O)N(N)C(=O)[C@H](N)Cc1ccccc1.
What is the InChIKey of tert-butyl N-amino-N-[(2R)-2-amino-3-phenylpropanoyl]carbamate?
The InChIKey is SZYNSFKLLNIROP-LLVKDONJSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-14(2,3)20-13(19)17(16)12(18)11(15)9-10-7-5-4-6-8-10/h4-8,11H,9,15-16H2,1-3H3/t11-/m1/s1.
What are the key properties of tert-butyl N-amino-N-[(2R)-2-amino-3-phenylpropanoyl]carbamate?
tert-butyl N-amino-N-[(2R)-2-amino-3-phenylpropanoyl]carbamate has a molecular weight of 279.34 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-amino-N-[(2R)-2-amino-3-phenylpropanoyl]carbamate is sourced from PubChem (CID 154179314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).