methyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pyridine-3-carbonylamino)pentanoate

C17H25N3O5 — CID 155140357

IUPACmethyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pyridine-3-carbonylamino)pentanoate
SMILESCOC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)c1cccnc1
InChIInChI=1S/C17H25N3O5/c1-17(2,3)25-16(23)19-10-6-8-13(15(22)24-4)20-14(21)12-7-5-9-18-11-12/h5,7,9,11,13H,6,8,10H2,1-4H3,(H,19,23)(H,20,21)/t13-/m0/s1
InChIKeyBVBOZMHJGDZVHG-ZDUSSCGKSA-N
MW351.40 g/mol
LogP1.66
Rot. Bonds7

About methyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pyridine-3-carbonylamino)pentanoate

methyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pyridine-3-carbonylamino)pentanoate (PubChem CID 155140357) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is methyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pyridine-3-carbonylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pyridine-3-carbonylamino)pentanoate
PubChem CID155140357
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Namemethyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pyridine-3-carbonylamino)pentanoate
SMILESCOC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)c1cccnc1
InChIInChI=1S/C17H25N3O5/c1-17(2,3)25-16(23)19-10-6-8-13(15(22)24-4)20-14(21)12-7-5-9-18-11-12/h5,7,9,11,13H,6,8,10H2,1-4H3,(H,19,23)(H,20,21)/t13-/m0/s1
InChIKeyBVBOZMHJGDZVHG-ZDUSSCGKSA-N
XLogP1.66
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(pyridine-3-carbonylamino)pentanoate
CID 123866102
methyl (2S)-2-[(3-benzhydrylbenzoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 59774953
methyl 4-methylsulfonyl-2-(pyridine-3-carbonylamino)butanoate
CID 141299622
tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]carbamate
CID 164578067
tert-butyl N-[(2S)-3-oxo-6-(pyridine-3-carbonylamino)hexan-2-yl]carbamate
CID 158154704
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
(2S)-6-(phenylmethoxycarbonylamino)-2-(pyridine-3-carbonylamino)hexanoic acid
CID 44586529
5-methoxy-2-(pyridine-3-carbonylamino)pentanoic acid
CID 81076986
tert-butyl 2-[(4-methylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 6737401
(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyridine-3-carbonylamino)butanethioic S-acid
CID 54245097
methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-phenylprop-2-enoylamino)pentanoate
CID 175537152
methyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(5-nitrothiophene-2-carbonyl)amino]pentanoate
CID 164741064

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pyridine-3-carbonylamino)pentanoate?
The IUPAC name of methyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pyridine-3-carbonylamino)pentanoate (CID 155140357) is methyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pyridine-3-carbonylamino)pentanoate.
What is the SMILES notation for methyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pyridine-3-carbonylamino)pentanoate?
The canonical SMILES for methyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pyridine-3-carbonylamino)pentanoate is COC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)c1cccnc1.
What is the InChIKey of methyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pyridine-3-carbonylamino)pentanoate?
The InChIKey is BVBOZMHJGDZVHG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25N3O5/c1-17(2,3)25-16(23)19-10-6-8-13(15(22)24-4)20-14(21)12-7-5-9-18-11-12/h5,7,9,11,13H,6,8,10H2,1-4H3,(H,19,23)(H,20,21)/t13-/m0/s1.
What are the key properties of methyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pyridine-3-carbonylamino)pentanoate?
methyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pyridine-3-carbonylamino)pentanoate has a molecular weight of 351.40 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pyridine-3-carbonylamino)pentanoate is sourced from PubChem (CID 155140357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).