tert-butyl (2S,3S)-2-[[3-(cyanomethyl)benzoyl]amino]-3-methylpentanoate

C19H26N2O3 — CID 75390049

IUPACtert-butyl (2S,3S)-2-[[3-(cyanomethyl)benzoyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)c1cccc(CC#N)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H26N2O3/c1-6-13(2)16(18(23)24-19(3,4)5)21-17(22)15-9-7-8-14(12-15)10-11-20/h7-9,12-13,16H,6,10H2,1-5H3,(H,21,22)/t13-,16-/m0/s1
InChIKeyPTLOJYVMLHFEQY-BBRMVZONSA-N
MW330.43 g/mol
LogP3.24
Rot. Bonds6

About tert-butyl (2S,3S)-2-[[3-(cyanomethyl)benzoyl]amino]-3-methylpentanoate

tert-butyl (2S,3S)-2-[[3-(cyanomethyl)benzoyl]amino]-3-methylpentanoate (PubChem CID 75390049) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-[[3-(cyanomethyl)benzoyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-[[3-(cyanomethyl)benzoyl]amino]-3-methylpentanoate
PubChem CID75390049
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Nametert-butyl (2S,3S)-2-[[3-(cyanomethyl)benzoyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)c1cccc(CC#N)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H26N2O3/c1-6-13(2)16(18(23)24-19(3,4)5)21-17(22)15-9-7-8-14(12-15)10-11-20/h7-9,12-13,16H,6,10H2,1-5H3,(H,21,22)/t13-,16-/m0/s1
InChIKeyPTLOJYVMLHFEQY-BBRMVZONSA-N
XLogP3.24
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-(cyanomethyl)benzoyl]amino]-3-methylpentanoic acid
CID 119211907
3-(cyanomethyl)benzohydrazide
CID 68715824
cyanomethyl 2-benzamido-3-methylpentanoate
CID 90672841
3-(cyanomethyl)-N-methylbenzamide
CID 69441046
(2S)-2-[[3-(methoxymethyl)benzoyl]amino]-3-methylpentanoic acid
CID 61172026
tert-butyl (2S)-2-[(3-fluorobenzoyl)amino]-3-methylbutanoate
CID 80702490
2-[[3-(cyanomethyl)benzoyl]amino]-2-methylpropanoic acid
CID 75482420
3-(cyanomethyl)-N-propylbenzamide
CID 82178980
3-[[3-(cyanomethyl)benzoyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 119135701
3-(cyanomethyl)-N-(3,5-dimethylphenyl)benzamide
CID 82179559
3-(cyanomethyl)-N-(2-methoxyethyl)benzamide
CID 59900568
2-[(3-carbamoylbenzoyl)amino]-3-methylpentanoic acid
CID 60858023

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-[[3-(cyanomethyl)benzoyl]amino]-3-methylpentanoate?
The IUPAC name of tert-butyl (2S,3S)-2-[[3-(cyanomethyl)benzoyl]amino]-3-methylpentanoate (CID 75390049) is tert-butyl (2S,3S)-2-[[3-(cyanomethyl)benzoyl]amino]-3-methylpentanoate.
What is the SMILES notation for tert-butyl (2S,3S)-2-[[3-(cyanomethyl)benzoyl]amino]-3-methylpentanoate?
The canonical SMILES for tert-butyl (2S,3S)-2-[[3-(cyanomethyl)benzoyl]amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)c1cccc(CC#N)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S)-2-[[3-(cyanomethyl)benzoyl]amino]-3-methylpentanoate?
The InChIKey is PTLOJYVMLHFEQY-BBRMVZONSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-6-13(2)16(18(23)24-19(3,4)5)21-17(22)15-9-7-8-14(12-15)10-11-20/h7-9,12-13,16H,6,10H2,1-5H3,(H,21,22)/t13-,16-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-2-[[3-(cyanomethyl)benzoyl]amino]-3-methylpentanoate?
tert-butyl (2S,3S)-2-[[3-(cyanomethyl)benzoyl]amino]-3-methylpentanoate has a molecular weight of 330.43 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-[[3-(cyanomethyl)benzoyl]amino]-3-methylpentanoate is sourced from PubChem (CID 75390049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).