ethyl 4-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]benzoate

C20H30N2O4 — CID 6453882

IUPACethyl 4-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C20H30N2O4/c1-7-26-18(24)14-8-10-15(11-9-14)21-17(23)16(12-13(2)3)22-19(25)20(4,5)6/h8-11,13,16H,7,12H2,1-6H3,(H,21,23)(H,22,25)/t16-/m0/s1
InChIKeyLWXCLCMHZUONBK-INIZCTEOSA-N
MW362.47 g/mol
LogP3.38
Rot. Bonds7

About ethyl 4-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]benzoate

ethyl 4-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]benzoate (PubChem CID 6453882) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is ethyl 4-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]benzoate
PubChem CID6453882
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Nameethyl 4-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C20H30N2O4/c1-7-26-18(24)14-8-10-15(11-9-14)21-17(23)16(12-13(2)3)22-19(25)20(4,5)6/h8-11,13,16H,7,12H2,1-6H3,(H,21,23)(H,22,25)/t16-/m0/s1
InChIKeyLWXCLCMHZUONBK-INIZCTEOSA-N
XLogP3.38
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-(2-chloropropanoylamino)benzoate
CID 42599434
methyl 4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 59991877
methyl 4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 15540458
ethyl 4-[4-(2-methylpropanoylamino)anilino]benzoate
CID 112989351
ethyl 4-[[4-(2-methylpropanoylamino)benzoyl]amino]benzoate
CID 5236390
ethyl 4-(2-aminobutanoylamino)benzoate
CID 61252115
ethyl 4-(2,6-dimethylheptan-4-ylamino)benzoate
CID 43321695
ethyl 4-[(2-amino-3-methoxypropanoyl)amino]benzoate
CID 81088417
2-[(2-amino-2-methylpropanoyl)amino]-4-methyl-N-phenylpentanamide
CID 67891223
ethyl 4-(4-methylpentanoylamino)benzoate
CID 43404103
ethyl 4-[(3-bromo-2,2-dimethylpropanoyl)amino]benzoate
CID 168817085
ethyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108969766

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]benzoate (CID 6453882) is ethyl 4-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)C)cc1.
What is the InChIKey of ethyl 4-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]benzoate?
The InChIKey is LWXCLCMHZUONBK-INIZCTEOSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-7-26-18(24)14-8-10-15(11-9-14)21-17(23)16(12-13(2)3)22-19(25)20(4,5)6/h8-11,13,16H,7,12H2,1-6H3,(H,21,23)(H,22,25)/t16-/m0/s1.
What are the key properties of ethyl 4-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]benzoate?
ethyl 4-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]benzoate has a molecular weight of 362.47 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]benzoate is sourced from PubChem (CID 6453882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).