tert-butyl N-[(2S)-2-amino-3-(4-aminophenyl)propanoyl]-N-hydroxycarbamate

C14H21N3O4 — CID 87751032

IUPACtert-butyl N-[(2S)-2-amino-3-(4-aminophenyl)propanoyl]-N-hydroxycarbamate
SMILESCC(C)(C)OC(=O)N(O)C(=O)[C@@H](N)Cc1ccc(N)cc1
InChIInChI=1S/C14H21N3O4/c1-14(2,3)21-13(19)17(20)12(18)11(16)8-9-4-6-10(15)7-5-9/h4-7,11,20H,8,15-16H2,1-3H3/t11-/m0/s1
InChIKeyOZCJCNMAVQIZOP-NSHDSACASA-N
MW295.34 g/mol
LogP1.29
Rot. Bonds3

About tert-butyl N-[(2S)-2-amino-3-(4-aminophenyl)propanoyl]-N-hydroxycarbamate

tert-butyl N-[(2S)-2-amino-3-(4-aminophenyl)propanoyl]-N-hydroxycarbamate (PubChem CID 87751032) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-amino-3-(4-aminophenyl)propanoyl]-N-hydroxycarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-amino-3-(4-aminophenyl)propanoyl]-N-hydroxycarbamate
PubChem CID87751032
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Nametert-butyl N-[(2S)-2-amino-3-(4-aminophenyl)propanoyl]-N-hydroxycarbamate
SMILESCC(C)(C)OC(=O)N(O)C(=O)[C@@H](N)Cc1ccc(N)cc1
InChIInChI=1S/C14H21N3O4/c1-14(2,3)21-13(19)17(20)12(18)11(16)8-9-4-6-10(15)7-5-9/h4-7,11,20H,8,15-16H2,1-3H3/t11-/m0/s1
InChIKeyOZCJCNMAVQIZOP-NSHDSACASA-N
XLogP1.29
TPSA118.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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 N-amino-N-[(2R)-2-amino-3-phenylpropanoyl]carbamate
CID 154179314
3-(4-aminophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 175152142
tert-butyl 2-amino-4-(4-aminophenyl)butanoate
CID 129319921
tert-butyl N-[(4-aminophenyl)methyl]-N-propan-2-ylcarbamate
CID 23506958
methyl (2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 67423761
tert-butyl N-[2-(4-aminophenyl)ethyl]-N-methylcarbamate
CID 10083475
tert-butyl 2-[[(2S)-2-amino-3-phenylpropanoyl]-hydroxyamino]-3-methylbutanoate
CID 118536573
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate
CID 54165475
tert-butyl (E,4S)-5-(4-aminophenyl)-2,4-dimethylpent-2-enoate
CID 160941149
tert-butyl N-[(2R)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-N-(4-pyridin-4-ylphenyl)carbamate
CID 69081403
tert-butyl 2-amino-3-(4-prop-1-ynylphenyl)propanoate
CID 123140867

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-amino-3-(4-aminophenyl)propanoyl]-N-hydroxycarbamate?
The IUPAC name of tert-butyl N-[(2S)-2-amino-3-(4-aminophenyl)propanoyl]-N-hydroxycarbamate (CID 87751032) is tert-butyl N-[(2S)-2-amino-3-(4-aminophenyl)propanoyl]-N-hydroxycarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-amino-3-(4-aminophenyl)propanoyl]-N-hydroxycarbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-amino-3-(4-aminophenyl)propanoyl]-N-hydroxycarbamate is CC(C)(C)OC(=O)N(O)C(=O)[C@@H](N)Cc1ccc(N)cc1.
What is the InChIKey of tert-butyl N-[(2S)-2-amino-3-(4-aminophenyl)propanoyl]-N-hydroxycarbamate?
The InChIKey is OZCJCNMAVQIZOP-NSHDSACASA-N. The full InChI is InChI=1S/C14H21N3O4/c1-14(2,3)21-13(19)17(20)12(18)11(16)8-9-4-6-10(15)7-5-9/h4-7,11,20H,8,15-16H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-amino-3-(4-aminophenyl)propanoyl]-N-hydroxycarbamate?
tert-butyl N-[(2S)-2-amino-3-(4-aminophenyl)propanoyl]-N-hydroxycarbamate has a molecular weight of 295.34 g/mol, XLogP of 1.29, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-amino-3-(4-aminophenyl)propanoyl]-N-hydroxycarbamate is sourced from PubChem (CID 87751032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).