tert-butyl N-[(2S)-1-(2-butoxy-5-pyridin-4-ylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate

C29H35N3O4 — CID 70865482

IUPACtert-butyl N-[(2S)-1-(2-butoxy-5-pyridin-4-ylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCCCOc1ccc(-c2ccncc2)cc1NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H35N3O4/c1-5-6-18-35-26-13-12-23(22-14-16-30-17-15-22)20-24(26)31-27(33)25(19-21-10-8-7-9-11-21)32-28(34)36-29(2,3)4/h7-17,20,25H,5-6,18-19H2,1-4H3,(H,31,33)(H,32,34)/t25-/m0/s1
InChIKeyKKKSVZPFLLPYBO-VWLOTQADSA-N
MW489.62 g/mol
LogP6.00
Rot. Bonds10

About tert-butyl N-[(2S)-1-(2-butoxy-5-pyridin-4-ylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(2-butoxy-5-pyridin-4-ylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 70865482) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(2-butoxy-5-pyridin-4-ylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(2-butoxy-5-pyridin-4-ylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID70865482
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Nametert-butyl N-[(2S)-1-(2-butoxy-5-pyridin-4-ylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCCCOc1ccc(-c2ccncc2)cc1NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H35N3O4/c1-5-6-18-35-26-13-12-23(22-14-16-30-17-15-22)20-24(26)31-27(33)25(19-21-10-8-7-9-11-21)32-28(34)36-29(2,3)4/h7-17,20,25H,5-6,18-19H2,1-4H3,(H,31,33)(H,32,34)/t25-/m0/s1
InChIKeyKKKSVZPFLLPYBO-VWLOTQADSA-N
XLogP6.00
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamate
CID 71490875
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate
CID 110677846
butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 71223995
tert-butyl N-[(2S)-1-[[2-methoxy-5-(1H-pyrazol-5-yl)-3-pyridinyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71490913
tert-butyl N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(pyridin-4-ylmethylamino)propan-2-yl]carbamate
CID 70068071
tert-butyl N-[1-oxo-3-phenyl-1-(2-propan-2-ylanilino)propan-2-yl]carbamate
CID 134100809
2-(diethylamino)ethyl 3-butoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]benzoate
CID 21035562
(2R)-3-(2-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 70930710
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
tert-butyl N-[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31924078
tert-butyl N-[1-oxo-3-phenyl-1-[[3-(pyridine-4-carbonylamino)phenyl]methylamino]propan-2-yl]carbamate
CID 55978873
tert-butyl N-[(2S)-4-(2-fluoro-5-pyridin-4-ylphenyl)-3-oxo-1-phenylbutan-2-yl]carbamate;2-fluoro-5-pyridin-4-ylaniline
CID 160540412

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(2-butoxy-5-pyridin-4-ylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(2-butoxy-5-pyridin-4-ylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate (CID 70865482) is tert-butyl N-[(2S)-1-(2-butoxy-5-pyridin-4-ylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(2-butoxy-5-pyridin-4-ylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(2-butoxy-5-pyridin-4-ylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate is CCCCOc1ccc(-c2ccncc2)cc1NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-(2-butoxy-5-pyridin-4-ylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is KKKSVZPFLLPYBO-VWLOTQADSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-5-6-18-35-26-13-12-23(22-14-16-30-17-15-22)20-24(26)31-27(33)25(19-21-10-8-7-9-11-21)32-28(34)36-29(2,3)4/h7-17,20,25H,5-6,18-19H2,1-4H3,(H,31,33)(H,32,34)/t25-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(2-butoxy-5-pyridin-4-ylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(2-butoxy-5-pyridin-4-ylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 489.62 g/mol, XLogP of 6.00, 10 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-(2-butoxy-5-pyridin-4-ylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 70865482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).