tert-butyl N-[(2S)-1-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]carbamate

C19H29ClN4O5 — CID 140514569

IUPACtert-butyl N-[(2S)-1-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]carbamate
SMILESCC(C)(C)OC[C@H](CNC(=O)C(=O)Nc1ccc(Cl)cn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H29ClN4O5/c1-18(2,3)28-11-13(23-17(27)29-19(4,5)6)10-22-15(25)16(26)24-14-8-7-12(20)9-21-14/h7-9,13H,10-11H2,1-6H3,(H,22,25)(H,23,27)(H,21,24,26)/t13-/m0/s1
InChIKeyIOFWACWGBYKFFH-ZDUSSCGKSA-N
MW428.92 g/mol
LogP2.50
Rot. Bonds6

About tert-butyl N-[(2S)-1-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]carbamate (PubChem CID 140514569) has the molecular formula C19H29ClN4O5 and a molecular weight of 428.92 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]carbamate
PubChem CID140514569
Molecular FormulaC19H29ClN4O5
Molecular Weight428.92 g/mol
Exact Mass428.18
IUPAC Nametert-butyl N-[(2S)-1-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]carbamate
SMILESCC(C)(C)OC[C@H](CNC(=O)C(=O)Nc1ccc(Cl)cn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H29ClN4O5/c1-18(2,3)28-11-13(23-17(27)29-19(4,5)6)10-22-15(25)16(26)24-14-8-7-12(20)9-21-14/h7-9,13H,10-11H2,1-6H3,(H,22,25)(H,23,27)(H,21,24,26)/t13-/m0/s1
InChIKeyIOFWACWGBYKFFH-ZDUSSCGKSA-N
XLogP2.50
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

N-(5-chloro-2-pyridinyl)-N'-(1-methoxypropan-2-yl)oxamide
CID 44996125
tert-butyl N-[1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]carbamate
CID 55736744
tert-butyl N-[(3R)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-prop-2-enylpiperidin-3-yl]carbamate
CID 143305496
tert-butyl N-[1-[(4-chlorobenzoyl)amino]-4-methylpentan-2-yl]carbamate
CID 20814870
[(2S)-3-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]carbamic acid
CID 69481837
2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl chloride
CID 152602540
tert-butyl N-[2-[4-chloro-5-[[(1R,2S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]cyclohexyl]carbamoyl]thiophen-3-yl]ethyl]carbamate
CID 140510240
tert-butyl N-[5-(1-chloroethyl)-2-pyridinyl]carbamate
CID 178071288
4-[[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]carbamoylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 175585724
tert-butyl N-[6-(4-chloroanilino)-3-pyridinyl]carbamate
CID 113018638
tert-butyl N-[3-(5-chloro-2-pyridinyl)-2-oxopropyl]carbamate
CID 159769614
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]carbamate (CID 140514569) is tert-butyl N-[(2S)-1-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]carbamate is CC(C)(C)OC[C@H](CNC(=O)C(=O)Nc1ccc(Cl)cn1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]carbamate?
The InChIKey is IOFWACWGBYKFFH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H29ClN4O5/c1-18(2,3)28-11-13(23-17(27)29-19(4,5)6)10-22-15(25)16(26)24-14-8-7-12(20)9-21-14/h7-9,13H,10-11H2,1-6H3,(H,22,25)(H,23,27)(H,21,24,26)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]carbamate has a molecular weight of 428.92 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]carbamate is sourced from PubChem (CID 140514569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).