benzyl (3S)-4-methyl-3-[[(2S)-3-oxobutan-2-yl]carbamoyl]pentanoate

C18H25NO4 — CID 157458370

IUPACbenzyl (3S)-4-methyl-3-[[(2S)-3-oxobutan-2-yl]carbamoyl]pentanoate
SMILESCC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C18H25NO4/c1-12(2)16(18(22)19-13(3)14(4)20)10-17(21)23-11-15-8-6-5-7-9-15/h5-9,12-13,16H,10-11H2,1-4H3,(H,19,22)/t13-,16-/m0/s1
InChIKeyGCDOBXSDXZHIMA-BBRMVZONSA-N
MW319.40 g/mol
LogP2.49
Rot. Bonds8

About benzyl (3S)-4-methyl-3-[[(2S)-3-oxobutan-2-yl]carbamoyl]pentanoate

benzyl (3S)-4-methyl-3-[[(2S)-3-oxobutan-2-yl]carbamoyl]pentanoate (PubChem CID 157458370) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is benzyl (3S)-4-methyl-3-[[(2S)-3-oxobutan-2-yl]carbamoyl]pentanoate.

Molecular Properties

Compound Namebenzyl (3S)-4-methyl-3-[[(2S)-3-oxobutan-2-yl]carbamoyl]pentanoate
PubChem CID157458370
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Namebenzyl (3S)-4-methyl-3-[[(2S)-3-oxobutan-2-yl]carbamoyl]pentanoate
SMILESCC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C18H25NO4/c1-12(2)16(18(22)19-13(3)14(4)20)10-17(21)23-11-15-8-6-5-7-9-15/h5-9,12-13,16H,10-11H2,1-4H3,(H,19,22)/t13-,16-/m0/s1
InChIKeyGCDOBXSDXZHIMA-BBRMVZONSA-N
XLogP2.49
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl (3S)-4-methyl-3-[[(2S)-3-oxobutan-2-yl]carbamoyl]pentanoate with MolForge

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Related Compounds

benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]carbamate
CID 70956192
benzyl (3S)-3-[[(2S)-5-benzyl-3-oxo-6,6-di(propan-2-yloxy)hexan-2-yl]carbamoyl]-4-methylpentanoate
CID 167569974
benzyl (3S)-3-[[(2S)-5-[di(propan-2-yloxy)methyl]-7-methyl-3-oxooctan-2-yl]carbamoyl]-4-methylpentanoate
CID 167587922
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
(2S)-2-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]propanoic acid
CID 57039338
benzyl (3S)-3-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]carbamoyl]-4-methylpentanoate
CID 59137199
dibenzyl (2S)-4-oxo-2-propan-2-ylhexanedioate
CID 89438942
benzyl 3-hydroxybutanoate
CID 562226
benzyl 3-acetyl-5-oxohexanoate
CID 90944680
(4-oxo-4-phenylmethoxybutan-2-yl)carbamic acid
CID 144536072
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]amino]propan-2-yl]carbamate
CID 59171170

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-4-methyl-3-[[(2S)-3-oxobutan-2-yl]carbamoyl]pentanoate?
The IUPAC name of benzyl (3S)-4-methyl-3-[[(2S)-3-oxobutan-2-yl]carbamoyl]pentanoate (CID 157458370) is benzyl (3S)-4-methyl-3-[[(2S)-3-oxobutan-2-yl]carbamoyl]pentanoate.
What is the SMILES notation for benzyl (3S)-4-methyl-3-[[(2S)-3-oxobutan-2-yl]carbamoyl]pentanoate?
The canonical SMILES for benzyl (3S)-4-methyl-3-[[(2S)-3-oxobutan-2-yl]carbamoyl]pentanoate is CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of benzyl (3S)-4-methyl-3-[[(2S)-3-oxobutan-2-yl]carbamoyl]pentanoate?
The InChIKey is GCDOBXSDXZHIMA-BBRMVZONSA-N. The full InChI is InChI=1S/C18H25NO4/c1-12(2)16(18(22)19-13(3)14(4)20)10-17(21)23-11-15-8-6-5-7-9-15/h5-9,12-13,16H,10-11H2,1-4H3,(H,19,22)/t13-,16-/m0/s1.
What are the key properties of benzyl (3S)-4-methyl-3-[[(2S)-3-oxobutan-2-yl]carbamoyl]pentanoate?
benzyl (3S)-4-methyl-3-[[(2S)-3-oxobutan-2-yl]carbamoyl]pentanoate has a molecular weight of 319.40 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-4-methyl-3-[[(2S)-3-oxobutan-2-yl]carbamoyl]pentanoate is sourced from PubChem (CID 157458370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).