dodecyl (2S)-2,6-bis(hexanoylamino)hexanoate

C30H58N2O4 — CID 18639397

IUPACdodecyl (2S)-2,6-bis(hexanoylamino)hexanoate
SMILESCCCCCCCCCCCCOC(=O)[C@H](CCCCNC(=O)CCCCC)NC(=O)CCCCC
InChIInChI=1S/C30H58N2O4/c1-4-7-10-11-12-13-14-15-16-21-26-36-30(35)27(32-29(34)24-18-9-6-3)22-19-20-25-31-28(33)23-17-8-5-2/h27H,4-26H2,1-3H3,(H,31,33)(H,32,34)/t27-/m0/s1
InChIKeyHGPDCOMLZYCZRQ-MHZLTWQESA-N
MW510.80 g/mol
LogP7.38
Rot. Bonds26

About dodecyl (2S)-2,6-bis(hexanoylamino)hexanoate

dodecyl (2S)-2,6-bis(hexanoylamino)hexanoate (PubChem CID 18639397) has the molecular formula C30H58N2O4 and a molecular weight of 510.80 g/mol. Its IUPAC name is dodecyl (2S)-2,6-bis(hexanoylamino)hexanoate.

Molecular Properties

Compound Namedodecyl (2S)-2,6-bis(hexanoylamino)hexanoate
PubChem CID18639397
Molecular FormulaC30H58N2O4
Molecular Weight510.80 g/mol
Exact Mass510.44
IUPAC Namedodecyl (2S)-2,6-bis(hexanoylamino)hexanoate
SMILESCCCCCCCCCCCCOC(=O)[C@H](CCCCNC(=O)CCCCC)NC(=O)CCCCC
InChIInChI=1S/C30H58N2O4/c1-4-7-10-11-12-13-14-15-16-21-26-36-30(35)27(32-29(34)24-18-9-6-3)22-19-20-25-31-28(33)23-17-8-5-2/h27H,4-26H2,1-3H3,(H,31,33)(H,32,34)/t27-/m0/s1
InChIKeyHGPDCOMLZYCZRQ-MHZLTWQESA-N
XLogP7.38
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.80
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

decyl (2S)-2-[[2-[[(2S)-1-decoxy-6-(dodecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoate
CID 12983000
methyl 2,6-bis(hexanoylamino)hexanoate
CID 102032738
hexadecyl 6-amino-2-(hexadecanoylamino)hexanoate
CID 139584800
decyl (2S)-2-amino-6-(octadecanoylamino)hexanoate
CID 54276996
1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate
CID 90901677
didodecyl (2R)-2-(dodecanoylamino)pentanedioate
CID 174640735
(4S)-5-dodecoxy-5-oxo-4-(tetradecanoylamino)pentanoic acid
CID 141331847
dihexyl (2S)-2-(dodecanoylamino)pentanedioate
CID 151089863
dioctyl (2S)-2-(dodecanoylamino)pentanedioate
CID 54110380
(4S)-5-oxo-4-(tridecanoylamino)-5-tridecoxypentanoic acid
CID 141331797
N-[6-[2-(butanoylamino)ethylamino]-5-(octanoylamino)-6-oxohexyl]octanamide
CID 129160890
propyl (2S)-6-amino-2-(dodecanoylamino)hexanoate
CID 20606573

Frequently Asked Questions

What is the IUPAC name of dodecyl (2S)-2,6-bis(hexanoylamino)hexanoate?
The IUPAC name of dodecyl (2S)-2,6-bis(hexanoylamino)hexanoate (CID 18639397) is dodecyl (2S)-2,6-bis(hexanoylamino)hexanoate.
What is the SMILES notation for dodecyl (2S)-2,6-bis(hexanoylamino)hexanoate?
The canonical SMILES for dodecyl (2S)-2,6-bis(hexanoylamino)hexanoate is CCCCCCCCCCCCOC(=O)[C@H](CCCCNC(=O)CCCCC)NC(=O)CCCCC.
What is the InChIKey of dodecyl (2S)-2,6-bis(hexanoylamino)hexanoate?
The InChIKey is HGPDCOMLZYCZRQ-MHZLTWQESA-N. The full InChI is InChI=1S/C30H58N2O4/c1-4-7-10-11-12-13-14-15-16-21-26-36-30(35)27(32-29(34)24-18-9-6-3)22-19-20-25-31-28(33)23-17-8-5-2/h27H,4-26H2,1-3H3,(H,31,33)(H,32,34)/t27-/m0/s1.
What are the key properties of dodecyl (2S)-2,6-bis(hexanoylamino)hexanoate?
dodecyl (2S)-2,6-bis(hexanoylamino)hexanoate has a molecular weight of 510.80 g/mol, XLogP of 7.38, 26 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl (2S)-2,6-bis(hexanoylamino)hexanoate is sourced from PubChem (CID 18639397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).