tert-butyl N-[(5S)-5-amino-6-[(3-chlorophenyl)methylamino]-6-oxohexyl]carbamate

C18H28ClN3O3 — CID 118899202

IUPACtert-butyl N-[(5S)-5-amino-6-[(3-chlorophenyl)methylamino]-6-oxohexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](N)C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C18H28ClN3O3/c1-18(2,3)25-17(24)21-10-5-4-9-15(20)16(23)22-12-13-7-6-8-14(19)11-13/h6-8,11,15H,4-5,9-10,12,20H2,1-3H3,(H,21,24)(H,22,23)/t15-/m0/s1
InChIKeyLHNNRUXIWXZSPH-HNNXBMFYSA-N
MW369.89 g/mol
LogP2.98
Rot. Bonds8

About tert-butyl N-[(5S)-5-amino-6-[(3-chlorophenyl)methylamino]-6-oxohexyl]carbamate

tert-butyl N-[(5S)-5-amino-6-[(3-chlorophenyl)methylamino]-6-oxohexyl]carbamate (PubChem CID 118899202) has the molecular formula C18H28ClN3O3 and a molecular weight of 369.89 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-amino-6-[(3-chlorophenyl)methylamino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-5-amino-6-[(3-chlorophenyl)methylamino]-6-oxohexyl]carbamate
PubChem CID118899202
Molecular FormulaC18H28ClN3O3
Molecular Weight369.89 g/mol
Exact Mass369.18
IUPAC Nametert-butyl N-[(5S)-5-amino-6-[(3-chlorophenyl)methylamino]-6-oxohexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](N)C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C18H28ClN3O3/c1-18(2,3)25-17(24)21-10-5-4-9-15(20)16(23)22-12-13-7-6-8-14(19)11-13/h6-8,11,15H,4-5,9-10,12,20H2,1-3H3,(H,21,24)(H,22,23)/t15-/m0/s1
InChIKeyLHNNRUXIWXZSPH-HNNXBMFYSA-N
XLogP2.98
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.89
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[(5S)-5-amino-6-[(3-chlorophenyl)methylamino]-6-oxohexyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70245619
tert-butyl N-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]carbamate
CID 9209944
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methanesulfonic acid
CID 174885658
2-amino-N-[(3-chlorophenyl)methyl]-3-methoxypropanamide
CID 81082143
2-amino-N-[(3-chlorophenyl)methyl]-3-methoxypropanamide;hydrochloride
CID 120983730
benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175039101
tert-butyl N-[[3-(3-chloroanilino)phenyl]methyl]carbamate
CID 110452782
benzyl N-[6-[(3-fluorophenyl)methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
CID 118411607
N-[(3-chlorophenyl)methyl]-3,3-dimethyl-2-propan-2-ylbutanamide
CID 58124287
(3-chlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734116
tert-butyl 4-amino-5-(benzylamino)-5-oxopentanoate
CID 67334815
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexyl]carbamate
CID 118411707

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-amino-6-[(3-chlorophenyl)methylamino]-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-5-amino-6-[(3-chlorophenyl)methylamino]-6-oxohexyl]carbamate (CID 118899202) is tert-butyl N-[(5S)-5-amino-6-[(3-chlorophenyl)methylamino]-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-5-amino-6-[(3-chlorophenyl)methylamino]-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-5-amino-6-[(3-chlorophenyl)methylamino]-6-oxohexyl]carbamate is CC(C)(C)OC(=O)NCCCC[C@H](N)C(=O)NCc1cccc(Cl)c1.
What is the InChIKey of tert-butyl N-[(5S)-5-amino-6-[(3-chlorophenyl)methylamino]-6-oxohexyl]carbamate?
The InChIKey is LHNNRUXIWXZSPH-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28ClN3O3/c1-18(2,3)25-17(24)21-10-5-4-9-15(20)16(23)22-12-13-7-6-8-14(19)11-13/h6-8,11,15H,4-5,9-10,12,20H2,1-3H3,(H,21,24)(H,22,23)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(5S)-5-amino-6-[(3-chlorophenyl)methylamino]-6-oxohexyl]carbamate?
tert-butyl N-[(5S)-5-amino-6-[(3-chlorophenyl)methylamino]-6-oxohexyl]carbamate has a molecular weight of 369.89 g/mol, XLogP of 2.98, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-5-amino-6-[(3-chlorophenyl)methylamino]-6-oxohexyl]carbamate is sourced from PubChem (CID 118899202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).