tert-butyl N-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamate

C14H18Cl2N2O4 — CID 51573379

IUPACtert-butyl N-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamate
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NNC(=O)OC(C)(C)C
InChIInChI=1S/C14H18Cl2N2O4/c1-8(21-11-6-5-9(15)7-10(11)16)12(19)17-18-13(20)22-14(2,3)4/h5-8H,1-4H3,(H,17,19)(H,18,20)/t8-/m0/s1
InChIKeyPDPJSYLFFRSPNH-QMMMGPOBSA-N
MW349.21 g/mol
LogP3.32
Rot. Bonds3

About tert-butyl N-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamate

tert-butyl N-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamate (PubChem CID 51573379) has the molecular formula C14H18Cl2N2O4 and a molecular weight of 349.21 g/mol. Its IUPAC name is tert-butyl N-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamate
PubChem CID51573379
Molecular FormulaC14H18Cl2N2O4
Molecular Weight349.21 g/mol
Exact Mass348.06
IUPAC Nametert-butyl N-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamate
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NNC(=O)OC(C)(C)C
InChIInChI=1S/C14H18Cl2N2O4/c1-8(21-11-6-5-9(15)7-10(11)16)12(19)17-18-13(20)22-14(2,3)4/h5-8H,1-4H3,(H,17,19)(H,18,20)/t8-/m0/s1
InChIKeyPDPJSYLFFRSPNH-QMMMGPOBSA-N
XLogP3.32
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dichlorophenoxy)-N-[(2-methylpropan-2-yl)oxy]propanamide
CID 82724609
2-(2,4-dichlorophenoxy)-N'-(2,2,2-trifluoroacetyl)propanehydrazide
CID 3349726
1-N',4-N'-bis[2-(2,4-dichlorophenoxy)propanoyl]benzene-1,4-dicarbohydrazide
CID 3359373
(3,5-dimethylphenyl)methyl N-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamate
CID 40599815
(2S)-2-(2,4-dichlorophenoxy)-N'-(2-methoxyacetyl)propanehydrazide
CID 7046351
2-(2,4-dichlorophenoxy)-N'-[2-(2,4-dichlorophenoxy)acetyl]propanehydrazide
CID 3120230
N'-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]-3-methylbutanehydrazide
CID 41387582
1-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-methylthiourea
CID 40640579
4-bromo-N'-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]benzohydrazide
CID 1107974
N'-[2-(2,4-dichlorophenoxy)propanoyl]-2-(4-fluorophenoxy)propanehydrazide
CID 43004127
N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-dichlorophenoxy)propanamide
CID 11262655
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(2,4-dichlorophenoxy)propanamide
CID 119606020

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamate (CID 51573379) is tert-butyl N-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamate is C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamate?
The InChIKey is PDPJSYLFFRSPNH-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H18Cl2N2O4/c1-8(21-11-6-5-9(15)7-10(11)16)12(19)17-18-13(20)22-14(2,3)4/h5-8H,1-4H3,(H,17,19)(H,18,20)/t8-/m0/s1.
What are the key properties of tert-butyl N-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamate?
tert-butyl N-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamate has a molecular weight of 349.21 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamate is sourced from PubChem (CID 51573379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).