tridecyl N-[(2R)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methylpentan-2-yl]carbamate

C24H48N2O4 — CID 67576309

IUPACtridecyl N-[(2R)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methylpentan-2-yl]carbamate
SMILESCCCCCCCCCCCCCOC(=O)N[C@@H](CN[C@H]1CCOC1O)CC(C)C
InChIInChI=1S/C24H48N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-16-30-24(28)26-21(18-20(2)3)19-25-22-15-17-29-23(22)27/h20-23,25,27H,4-19H2,1-3H3,(H,26,28)/t21-,22+,23?/m1/s1
InChIKeyJFLWOUSCLDPDDQ-AXWGZAFASA-N
MW428.66 g/mol
LogP5.14
Rot. Bonds18

About tridecyl N-[(2R)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methylpentan-2-yl]carbamate

tridecyl N-[(2R)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methylpentan-2-yl]carbamate (PubChem CID 67576309) has the molecular formula C24H48N2O4 and a molecular weight of 428.66 g/mol. Its IUPAC name is tridecyl N-[(2R)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametridecyl N-[(2R)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methylpentan-2-yl]carbamate
PubChem CID67576309
Molecular FormulaC24H48N2O4
Molecular Weight428.66 g/mol
Exact Mass428.36
IUPAC Nametridecyl N-[(2R)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methylpentan-2-yl]carbamate
SMILESCCCCCCCCCCCCCOC(=O)N[C@@H](CN[C@H]1CCOC1O)CC(C)C
InChIInChI=1S/C24H48N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-16-30-24(28)26-21(18-20(2)3)19-25-22-15-17-29-23(22)27/h20-23,25,27H,4-19H2,1-3H3,(H,26,28)/t21-,22+,23?/m1/s1
InChIKeyJFLWOUSCLDPDDQ-AXWGZAFASA-N
XLogP5.14
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S)-3-[[(2R)-4-methyl-2-(tetradecoxycarbonylamino)pentyl]amino]oxolan-2-yl] acetate
CID 67576400
N-[(2R)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methylpentan-2-yl]tetradecane-1-sulfonamide
CID 67576350
(2-methylphenyl)methyl N-[(2R)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methylpentan-2-yl]carbamate
CID 67698732
decyl 2-(ethoxycarbonylamino)-4-methylpentanoate
CID 6424356
pentadecyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate
CID 20837436
decyl 2-(methoxycarbonylamino)-4-methylpentanoate
CID 6423225
heptyl 2-(2-chloroethoxycarbonylamino)-4-methylpentanoate
CID 91731679
heptadecyl (2S)-2-(butoxycarbonylamino)propanoate
CID 20837023
(2S)-2-(hexoxycarbonylamino)propanoic acid
CID 139881168
cyclohexyl N-[1-[(2-hydroxyoxolan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 22444801
octyl (2S)-2-acetamido-4-methylpentanoate
CID 176909899
tetradecyl 2-(propoxycarbonylamino)propanoate
CID 6422780

Frequently Asked Questions

What is the IUPAC name of tridecyl N-[(2R)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methylpentan-2-yl]carbamate?
The IUPAC name of tridecyl N-[(2R)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methylpentan-2-yl]carbamate (CID 67576309) is tridecyl N-[(2R)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for tridecyl N-[(2R)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methylpentan-2-yl]carbamate?
The canonical SMILES for tridecyl N-[(2R)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methylpentan-2-yl]carbamate is CCCCCCCCCCCCCOC(=O)N[C@@H](CN[C@H]1CCOC1O)CC(C)C.
What is the InChIKey of tridecyl N-[(2R)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methylpentan-2-yl]carbamate?
The InChIKey is JFLWOUSCLDPDDQ-AXWGZAFASA-N. The full InChI is InChI=1S/C24H48N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-16-30-24(28)26-21(18-20(2)3)19-25-22-15-17-29-23(22)27/h20-23,25,27H,4-19H2,1-3H3,(H,26,28)/t21-,22+,23?/m1/s1.
What are the key properties of tridecyl N-[(2R)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methylpentan-2-yl]carbamate?
tridecyl N-[(2R)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methylpentan-2-yl]carbamate has a molecular weight of 428.66 g/mol, XLogP of 5.14, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl N-[(2R)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 67576309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).