benzyl N-[(2S,3S)-3-(heptanoylamino)-4-hydroxybutan-2-yl]carbamate

C19H30N2O4 — CID 57085302

IUPACbenzyl N-[(2S,3S)-3-(heptanoylamino)-4-hydroxybutan-2-yl]carbamate
SMILESCCCCCCC(=O)N[C@H](CO)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H30N2O4/c1-3-4-5-9-12-18(23)21-17(13-22)15(2)20-19(24)25-14-16-10-7-6-8-11-16/h6-8,10-11,15,17,22H,3-5,9,12-14H2,1-2H3,(H,20,24)(H,21,23)/t15-,17+/m0/s1
InChIKeyIKLXEXPODBNSGO-DOTOQJQBSA-N
MW350.46 g/mol
LogP2.75
Rot. Bonds11

About benzyl N-[(2S,3S)-3-(heptanoylamino)-4-hydroxybutan-2-yl]carbamate

benzyl N-[(2S,3S)-3-(heptanoylamino)-4-hydroxybutan-2-yl]carbamate (PubChem CID 57085302) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is benzyl N-[(2S,3S)-3-(heptanoylamino)-4-hydroxybutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3S)-3-(heptanoylamino)-4-hydroxybutan-2-yl]carbamate
PubChem CID57085302
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Namebenzyl N-[(2S,3S)-3-(heptanoylamino)-4-hydroxybutan-2-yl]carbamate
SMILESCCCCCCC(=O)N[C@H](CO)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H30N2O4/c1-3-4-5-9-12-18(23)21-17(13-22)15(2)20-19(24)25-14-16-10-7-6-8-11-16/h6-8,10-11,15,17,22H,3-5,9,12-14H2,1-2H3,(H,20,24)(H,21,23)/t15-,17+/m0/s1
InChIKeyIKLXEXPODBNSGO-DOTOQJQBSA-N
XLogP2.75
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S,3S)-1,3-dihydroxytridecan-2-yl]carbamate
CID 140979955
N-[1-hydroxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosanamide
CID 18007087
benzyl N-[(2S,3R)-2-methyl-1-oxodecan-3-yl]carbamate
CID 10757993
benzyl N-[(4S)-3-methyl-5-oxoundecan-4-yl]carbamate
CID 10688108
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
benzyl N-[(4S)-5-oxoundecan-4-yl]carbamate
CID 10781916
octyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699627
pentadecyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699643
(2R)-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]hexanoic acid
CID 90326409
heptyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 91699768
benzyl N-[(E)-heptadec-5-en-2-yl]carbamate
CID 102196542
benzyl heptadecanoate
CID 522569

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S)-3-(heptanoylamino)-4-hydroxybutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3S)-3-(heptanoylamino)-4-hydroxybutan-2-yl]carbamate (CID 57085302) is benzyl N-[(2S,3S)-3-(heptanoylamino)-4-hydroxybutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3S)-3-(heptanoylamino)-4-hydroxybutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3S)-3-(heptanoylamino)-4-hydroxybutan-2-yl]carbamate is CCCCCCC(=O)N[C@H](CO)[C@H](C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S,3S)-3-(heptanoylamino)-4-hydroxybutan-2-yl]carbamate?
The InChIKey is IKLXEXPODBNSGO-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-3-4-5-9-12-18(23)21-17(13-22)15(2)20-19(24)25-14-16-10-7-6-8-11-16/h6-8,10-11,15,17,22H,3-5,9,12-14H2,1-2H3,(H,20,24)(H,21,23)/t15-,17+/m0/s1.
What are the key properties of benzyl N-[(2S,3S)-3-(heptanoylamino)-4-hydroxybutan-2-yl]carbamate?
benzyl N-[(2S,3S)-3-(heptanoylamino)-4-hydroxybutan-2-yl]carbamate has a molecular weight of 350.46 g/mol, XLogP of 2.75, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3S)-3-(heptanoylamino)-4-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 57085302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).