benzyl N-[(4S)-3-methyl-5-oxoundecan-4-yl]carbamate

C20H31NO3 — CID 10688108

IUPACbenzyl N-[(4S)-3-methyl-5-oxoundecan-4-yl]carbamate
SMILESCCCCCCC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)CC
InChIInChI=1S/C20H31NO3/c1-4-6-7-11-14-18(22)19(16(3)5-2)21-20(23)24-15-17-12-9-8-10-13-17/h8-10,12-13,16,19H,4-7,11,14-15H2,1-3H3,(H,21,23)/t16?,19-/m0/s1
InChIKeyIWNVIAJDYZZWHC-CVMIBEPCSA-N
MW333.47 g/mol
LogP4.87
Rot. Bonds11

About benzyl N-[(4S)-3-methyl-5-oxoundecan-4-yl]carbamate

benzyl N-[(4S)-3-methyl-5-oxoundecan-4-yl]carbamate (PubChem CID 10688108) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is benzyl N-[(4S)-3-methyl-5-oxoundecan-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4S)-3-methyl-5-oxoundecan-4-yl]carbamate
PubChem CID10688108
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Namebenzyl N-[(4S)-3-methyl-5-oxoundecan-4-yl]carbamate
SMILESCCCCCCC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)CC
InChIInChI=1S/C20H31NO3/c1-4-6-7-11-14-18(22)19(16(3)5-2)21-20(23)24-15-17-12-9-8-10-13-17/h8-10,12-13,16,19H,4-7,11,14-15H2,1-3H3,(H,21,23)/t16?,19-/m0/s1
InChIKeyIWNVIAJDYZZWHC-CVMIBEPCSA-N
XLogP4.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

heptyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 91699768
benzyl N-[(4S)-5-oxoundecan-4-yl]carbamate
CID 10781916
benzyl N-[3-methyl-1-[12-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]dodecylamino]-1-oxopentan-2-yl]carbamate;benzyl N-[3-methyl-1-[7-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]heptylamino]-1-oxopentan-2-yl]carbamate
CID 122444345
ethyl (2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 15384115
benzyl N-[(2S,3S)-3-(heptanoylamino)-4-hydroxybutan-2-yl]carbamate
CID 57085302
benzyl N-[(4S)-5-oxononan-4-yl]carbamate
CID 10732336
benzyl N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxohexan-3-yl]carbamate
CID 57158753
2-carboxyoxyethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 139931550
octyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699627
pentadecyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699643
(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 11350929
benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate
CID 135363968

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4S)-3-methyl-5-oxoundecan-4-yl]carbamate?
The IUPAC name of benzyl N-[(4S)-3-methyl-5-oxoundecan-4-yl]carbamate (CID 10688108) is benzyl N-[(4S)-3-methyl-5-oxoundecan-4-yl]carbamate.
What is the SMILES notation for benzyl N-[(4S)-3-methyl-5-oxoundecan-4-yl]carbamate?
The canonical SMILES for benzyl N-[(4S)-3-methyl-5-oxoundecan-4-yl]carbamate is CCCCCCC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)CC.
What is the InChIKey of benzyl N-[(4S)-3-methyl-5-oxoundecan-4-yl]carbamate?
The InChIKey is IWNVIAJDYZZWHC-CVMIBEPCSA-N. The full InChI is InChI=1S/C20H31NO3/c1-4-6-7-11-14-18(22)19(16(3)5-2)21-20(23)24-15-17-12-9-8-10-13-17/h8-10,12-13,16,19H,4-7,11,14-15H2,1-3H3,(H,21,23)/t16?,19-/m0/s1.
What are the key properties of benzyl N-[(4S)-3-methyl-5-oxoundecan-4-yl]carbamate?
benzyl N-[(4S)-3-methyl-5-oxoundecan-4-yl]carbamate has a molecular weight of 333.47 g/mol, XLogP of 4.87, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4S)-3-methyl-5-oxoundecan-4-yl]carbamate is sourced from PubChem (CID 10688108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).