tert-butyl N-[(2S)-1-amino-6-chloro-1-oxo-5-phenylmethoxyiminohexan-2-yl]carbamate

C18H26ClN3O4 — CID 123753179

IUPACtert-butyl N-[(2S)-1-amino-6-chloro-1-oxo-5-phenylmethoxyiminohexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(CCl)=NOCc1ccccc1)C(N)=O
InChIInChI=1S/C18H26ClN3O4/c1-18(2,3)26-17(24)21-15(16(20)23)10-9-14(11-19)22-25-12-13-7-5-4-6-8-13/h4-8,15H,9-12H2,1-3H3,(H2,20,23)(H,21,24)/t15-/m0/s1
InChIKeyJCZLONUXXCOCCM-HNNXBMFYSA-N
MW383.88 g/mol
LogP2.96
Rot. Bonds9

About tert-butyl N-[(2S)-1-amino-6-chloro-1-oxo-5-phenylmethoxyiminohexan-2-yl]carbamate

tert-butyl N-[(2S)-1-amino-6-chloro-1-oxo-5-phenylmethoxyiminohexan-2-yl]carbamate (PubChem CID 123753179) has the molecular formula C18H26ClN3O4 and a molecular weight of 383.88 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-amino-6-chloro-1-oxo-5-phenylmethoxyiminohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-amino-6-chloro-1-oxo-5-phenylmethoxyiminohexan-2-yl]carbamate
PubChem CID123753179
Molecular FormulaC18H26ClN3O4
Molecular Weight383.88 g/mol
Exact Mass383.16
IUPAC Nametert-butyl N-[(2S)-1-amino-6-chloro-1-oxo-5-phenylmethoxyiminohexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(CCl)=NOCc1ccccc1)C(N)=O
InChIInChI=1S/C18H26ClN3O4/c1-18(2,3)26-17(24)21-15(16(20)23)10-9-14(11-19)22-25-12-13-7-5-4-6-8-13/h4-8,15H,9-12H2,1-3H3,(H2,20,23)(H,21,24)/t15-/m0/s1
InChIKeyJCZLONUXXCOCCM-HNNXBMFYSA-N
XLogP2.96
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(5Z)-6-chloro-1-oxo-5-phenylmethoxyiminohexan-2-yl]carbamate
CID 126709920
benzyl 5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 3785894
tert-butyl N-(1-amino-1-oxo-4-phenylmethoxybutan-2-yl)carbamate
CID 85139690
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
benzyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 59029639
benzyl (4S)-5-amino-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
CID 7289349
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
benzyl (4R)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 160866329
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoate
CID 7010512
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
tert-butyl N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 141164867

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-amino-6-chloro-1-oxo-5-phenylmethoxyiminohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-amino-6-chloro-1-oxo-5-phenylmethoxyiminohexan-2-yl]carbamate (CID 123753179) is tert-butyl N-[(2S)-1-amino-6-chloro-1-oxo-5-phenylmethoxyiminohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-amino-6-chloro-1-oxo-5-phenylmethoxyiminohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-amino-6-chloro-1-oxo-5-phenylmethoxyiminohexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCC(CCl)=NOCc1ccccc1)C(N)=O.
What is the InChIKey of tert-butyl N-[(2S)-1-amino-6-chloro-1-oxo-5-phenylmethoxyiminohexan-2-yl]carbamate?
The InChIKey is JCZLONUXXCOCCM-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26ClN3O4/c1-18(2,3)26-17(24)21-15(16(20)23)10-9-14(11-19)22-25-12-13-7-5-4-6-8-13/h4-8,15H,9-12H2,1-3H3,(H2,20,23)(H,21,24)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-amino-6-chloro-1-oxo-5-phenylmethoxyiminohexan-2-yl]carbamate?
tert-butyl N-[(2S)-1-amino-6-chloro-1-oxo-5-phenylmethoxyiminohexan-2-yl]carbamate has a molecular weight of 383.88 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-amino-6-chloro-1-oxo-5-phenylmethoxyiminohexan-2-yl]carbamate is sourced from PubChem (CID 123753179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).