tert-butyl (4S)-4-cycloheptyl-3-oxo-4-(phenylmethoxycarbonylamino)butanoate

C23H33NO5 — CID 170598552

IUPACtert-butyl (4S)-4-cycloheptyl-3-oxo-4-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)(C)OC(=O)CC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CCCCCC1
InChIInChI=1S/C23H33NO5/c1-23(2,3)29-20(26)15-19(25)21(18-13-9-4-5-10-14-18)24-22(27)28-16-17-11-7-6-8-12-17/h6-8,11-12,18,21H,4-5,9-10,13-16H2,1-3H3,(H,24,27)/t21-/m0/s1
InChIKeyKLXGSRDFHQQYKI-NRFANRHFSA-N
MW403.52 g/mol
LogP4.55
Rot. Bonds7

About tert-butyl (4S)-4-cycloheptyl-3-oxo-4-(phenylmethoxycarbonylamino)butanoate

tert-butyl (4S)-4-cycloheptyl-3-oxo-4-(phenylmethoxycarbonylamino)butanoate (PubChem CID 170598552) has the molecular formula C23H33NO5 and a molecular weight of 403.52 g/mol. Its IUPAC name is tert-butyl (4S)-4-cycloheptyl-3-oxo-4-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Nametert-butyl (4S)-4-cycloheptyl-3-oxo-4-(phenylmethoxycarbonylamino)butanoate
PubChem CID170598552
Molecular FormulaC23H33NO5
Molecular Weight403.52 g/mol
Exact Mass403.24
IUPAC Nametert-butyl (4S)-4-cycloheptyl-3-oxo-4-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)(C)OC(=O)CC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CCCCCC1
InChIInChI=1S/C23H33NO5/c1-23(2,3)29-20(26)15-19(25)21(18-13-9-4-5-10-14-18)24-22(27)28-16-17-11-7-6-8-12-17/h6-8,11-12,18,21H,4-5,9-10,13-16H2,1-3H3,(H,24,27)/t21-/m0/s1
InChIKeyKLXGSRDFHQQYKI-NRFANRHFSA-N
XLogP4.55
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-methyl-3-oxo-4-(phenylmethoxycarbonylamino)hexanoate
CID 21219327
tert-butyl 4-[[[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]piperidine-1-carboxylate
CID 54293223
tert-butyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 73084885
benzyl (2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 142523100
(2S)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxycarbonylamino)acetic acid
CID 93077885
benzyl (3aR,6aR)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 143960726
(2S)-2-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-2-(phenylmethoxycarbonylamino)acetic acid
CID 23241893
benzyl N-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]carbamate
CID 39958646
benzyl N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate
CID 18108659
N-cyclohexylcyclohexanamine;(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 133126490
benzyl 2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(3-hydroxyphenyl)propanoate
CID 11005740
methyl 2-[[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)ethyl]amino]acetate
CID 66684480

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-cycloheptyl-3-oxo-4-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of tert-butyl (4S)-4-cycloheptyl-3-oxo-4-(phenylmethoxycarbonylamino)butanoate (CID 170598552) is tert-butyl (4S)-4-cycloheptyl-3-oxo-4-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for tert-butyl (4S)-4-cycloheptyl-3-oxo-4-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for tert-butyl (4S)-4-cycloheptyl-3-oxo-4-(phenylmethoxycarbonylamino)butanoate is CC(C)(C)OC(=O)CC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CCCCCC1.
What is the InChIKey of tert-butyl (4S)-4-cycloheptyl-3-oxo-4-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is KLXGSRDFHQQYKI-NRFANRHFSA-N. The full InChI is InChI=1S/C23H33NO5/c1-23(2,3)29-20(26)15-19(25)21(18-13-9-4-5-10-14-18)24-22(27)28-16-17-11-7-6-8-12-17/h6-8,11-12,18,21H,4-5,9-10,13-16H2,1-3H3,(H,24,27)/t21-/m0/s1.
What are the key properties of tert-butyl (4S)-4-cycloheptyl-3-oxo-4-(phenylmethoxycarbonylamino)butanoate?
tert-butyl (4S)-4-cycloheptyl-3-oxo-4-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 403.52 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-cycloheptyl-3-oxo-4-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 170598552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).