diethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]butanedioate

C17H20N2O5 — CID 101480654

IUPACdiethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]butanedioate
SMILESC#Cc1ccc(NC(=O)N[C@@H](CC(=O)OCC)C(=O)OCC)cc1
InChIInChI=1S/C17H20N2O5/c1-4-12-7-9-13(10-8-12)18-17(22)19-14(16(21)24-6-3)11-15(20)23-5-2/h1,7-10,14H,5-6,11H2,2-3H3,(H2,18,19,22)/t14-/m0/s1
InChIKeySWOJAGPKEXFQDW-AWEZNQCLSA-N
MW332.36 g/mol
LogP1.67
Rot. Bonds7

About diethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]butanedioate

diethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]butanedioate (PubChem CID 101480654) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is diethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]butanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]butanedioate
PubChem CID101480654
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Namediethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]butanedioate
SMILESC#Cc1ccc(NC(=O)N[C@@H](CC(=O)OCC)C(=O)OCC)cc1
InChIInChI=1S/C17H20N2O5/c1-4-12-7-9-13(10-8-12)18-17(22)19-14(16(21)24-6-3)11-15(20)23-5-2/h1,7-10,14H,5-6,11H2,2-3H3,(H2,18,19,22)/t14-/m0/s1
InChIKeySWOJAGPKEXFQDW-AWEZNQCLSA-N
XLogP1.67
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]pentanedioate
CID 101480653
2-[(4-ethynylphenyl)carbamoylamino]-4-methylsulfonylbutanoic acid
CID 58626510
ethyl (2S)-3-amino-2-(phenylcarbamoylamino)propanoate
CID 59103872
dimethyl 2-[(4-ethynylbenzoyl)amino]butanedioate
CID 102006236
ethyl 2-[(4-ethynylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 174743272
butyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate
CID 59499602
(2R)-4-amino-2-[(4-ethoxyphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825613
1-(1-amino-1-sulfanylidenebutan-2-yl)-3-(4-methylphenyl)urea
CID 61122605
ethyl (2S,3R)-2-[(4-ethynylbenzoyl)amino]-3-hydroxybutanoate
CID 141377417
diethyl 2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)amino]butanedioate
CID 54185975
diethyl (2S)-2-(2-methylpropanoylamino)butanedioate
CID 59038083
lithium;potassium;bis(3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate);ethyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate;methyl 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate
CID 161082987

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]butanedioate?
The IUPAC name of diethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]butanedioate (CID 101480654) is diethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]butanedioate.
What is the SMILES notation for diethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]butanedioate?
The canonical SMILES for diethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]butanedioate is C#Cc1ccc(NC(=O)N[C@@H](CC(=O)OCC)C(=O)OCC)cc1.
What is the InChIKey of diethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]butanedioate?
The InChIKey is SWOJAGPKEXFQDW-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-4-12-7-9-13(10-8-12)18-17(22)19-14(16(21)24-6-3)11-15(20)23-5-2/h1,7-10,14H,5-6,11H2,2-3H3,(H2,18,19,22)/t14-/m0/s1.
What are the key properties of diethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]butanedioate?
diethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]butanedioate has a molecular weight of 332.36 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]butanedioate is sourced from PubChem (CID 101480654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).