benzyl (2S)-3,3-dimethyl-2-(pentan-3-yloxycarbonylamino)butanoate

C19H29NO4 — CID 10497026

IUPACbenzyl (2S)-3,3-dimethyl-2-(pentan-3-yloxycarbonylamino)butanoate
SMILESCCC(CC)OC(=O)N[C@H](C(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C19H29NO4/c1-6-15(7-2)24-18(22)20-16(19(3,4)5)17(21)23-13-14-11-9-8-10-12-14/h8-12,15-16H,6-7,13H2,1-5H3,(H,20,22)/t16-/m1/s1
InChIKeySIGDJVCOFZLYTG-MRXNPFEDSA-N
MW335.44 g/mol
LogP4.06
Rot. Bonds7

About benzyl (2S)-3,3-dimethyl-2-(pentan-3-yloxycarbonylamino)butanoate

benzyl (2S)-3,3-dimethyl-2-(pentan-3-yloxycarbonylamino)butanoate (PubChem CID 10497026) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is benzyl (2S)-3,3-dimethyl-2-(pentan-3-yloxycarbonylamino)butanoate.

Molecular Properties

Compound Namebenzyl (2S)-3,3-dimethyl-2-(pentan-3-yloxycarbonylamino)butanoate
PubChem CID10497026
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Namebenzyl (2S)-3,3-dimethyl-2-(pentan-3-yloxycarbonylamino)butanoate
SMILESCCC(CC)OC(=O)N[C@H](C(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C19H29NO4/c1-6-15(7-2)24-18(22)20-16(19(3,4)5)17(21)23-13-14-11-9-8-10-12-14/h8-12,15-16H,6-7,13H2,1-5H3,(H,20,22)/t16-/m1/s1
InChIKeySIGDJVCOFZLYTG-MRXNPFEDSA-N
XLogP4.06
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 57331908
benzyl (2S)-3,3-dimethyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
CID 154718207
benzyl N-[(2S)-1-(benzhydrylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 18667067
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
3-methyl-2-(phenylmethoxycarbonylamino)-3-sulfanylbutanoic acid
CID 19702969
(2S)-3,3-dimethyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoic acid
CID 70836748
benzyl N-[(3S)-2-(2-benzylhydrazinyl)-4,4-dimethylpent-1-en-3-yl]carbamate
CID 89192593
3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid
CID 22111780
benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate
CID 59064326
(3S)-3-phenylmethoxypentanoic acid
CID 57355663
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;carbon dioxide
CID 157460571

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3,3-dimethyl-2-(pentan-3-yloxycarbonylamino)butanoate?
The IUPAC name of benzyl (2S)-3,3-dimethyl-2-(pentan-3-yloxycarbonylamino)butanoate (CID 10497026) is benzyl (2S)-3,3-dimethyl-2-(pentan-3-yloxycarbonylamino)butanoate.
What is the SMILES notation for benzyl (2S)-3,3-dimethyl-2-(pentan-3-yloxycarbonylamino)butanoate?
The canonical SMILES for benzyl (2S)-3,3-dimethyl-2-(pentan-3-yloxycarbonylamino)butanoate is CCC(CC)OC(=O)N[C@H](C(=O)OCc1ccccc1)C(C)(C)C.
What is the InChIKey of benzyl (2S)-3,3-dimethyl-2-(pentan-3-yloxycarbonylamino)butanoate?
The InChIKey is SIGDJVCOFZLYTG-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H29NO4/c1-6-15(7-2)24-18(22)20-16(19(3,4)5)17(21)23-13-14-11-9-8-10-12-14/h8-12,15-16H,6-7,13H2,1-5H3,(H,20,22)/t16-/m1/s1.
What are the key properties of benzyl (2S)-3,3-dimethyl-2-(pentan-3-yloxycarbonylamino)butanoate?
benzyl (2S)-3,3-dimethyl-2-(pentan-3-yloxycarbonylamino)butanoate has a molecular weight of 335.44 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3,3-dimethyl-2-(pentan-3-yloxycarbonylamino)butanoate is sourced from PubChem (CID 10497026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).