(2S)-2-amino-6-(dodecanoylamino)hexanoic acid;N-octadecylformamide

C37H75N3O4 — CID 87995188

IUPAC(2S)-2-amino-6-(dodecanoylamino)hexanoic acid;N-octadecylformamide
SMILESCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)O.CCCCCCCCCCCCCCCCCCNC=O
InChIInChI=1S/C19H39NO.C18H36N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21;1-2-3-4-5-6-7-8-9-10-14-17(21)20-15-12-11-13-16(19)18(22)23/h19H,2-18H2,1H3,(H,20,21);16H,2-15,19H2,1H3,(H,20,21)(H,22,23)/t;16-/m.0/s1
InChIKeyRVBQWOKTFNTEFW-SFVHDIHTSA-N
MW626.02 g/mol
LogP9.60
Rot. Bonds34

About (2S)-2-amino-6-(dodecanoylamino)hexanoic acid;N-octadecylformamide

(2S)-2-amino-6-(dodecanoylamino)hexanoic acid;N-octadecylformamide (PubChem CID 87995188) has the molecular formula C37H75N3O4 and a molecular weight of 626.02 g/mol. Its IUPAC name is (2S)-2-amino-6-(dodecanoylamino)hexanoic acid;N-octadecylformamide.

Molecular Properties

Compound Name(2S)-2-amino-6-(dodecanoylamino)hexanoic acid;N-octadecylformamide
PubChem CID87995188
Molecular FormulaC37H75N3O4
Molecular Weight626.02 g/mol
Exact Mass625.58
IUPAC Name(2S)-2-amino-6-(dodecanoylamino)hexanoic acid;N-octadecylformamide
SMILESCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)O.CCCCCCCCCCCCCCCCCCNC=O
InChIInChI=1S/C19H39NO.C18H36N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21;1-2-3-4-5-6-7-8-9-10-14-17(21)20-15-12-11-13-16(19)18(22)23/h19H,2-18H2,1H3,(H,20,21);16H,2-15,19H2,1H3,(H,20,21)(H,22,23)/t;16-/m.0/s1
InChIKeyRVBQWOKTFNTEFW-SFVHDIHTSA-N
XLogP9.60
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.02
LogP ≤ 59.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-6-(tetradecanoylamino)hexanoic acid
CID 6454263
2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid
CID 174208894
20-[[(5S)-5-amino-5-carboxypentyl]amino]-20-oxoicosanoic acid
CID 123299935
24-[[(5S)-5-amino-5-carboxypentyl]amino]-24-oxotetracosanoic acid
CID 102018934
(2S)-2-amino-6-(8-aminooctanoylamino)hexanoic acid
CID 89408700
(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxohenicosanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxononadecanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxotricosanoic acid
CID 158626288
N-[(5S)-5-amino-6-[3-[4-(butylamino)butylamino]propylamino]-6-oxohexyl]octanamide
CID 159397437
(2S)-2-amino-6-(dodecylcarbamoylamino)hexanoic acid
CID 15825732
decyl (2S)-2-amino-6-(octadecanoylamino)hexanoate
CID 54276996
(2S)-2-amino-6-(2-octanoyldodecanoylamino)hexanoic acid
CID 146471914
(2S)-2-aminopropanoic acid;N-octylformamide
CID 87695548
2-ethyl-18-(octadecanoylamino)octadecanoic acid
CID 87557567

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-(dodecanoylamino)hexanoic acid;N-octadecylformamide?
The IUPAC name of (2S)-2-amino-6-(dodecanoylamino)hexanoic acid;N-octadecylformamide (CID 87995188) is (2S)-2-amino-6-(dodecanoylamino)hexanoic acid;N-octadecylformamide.
What is the SMILES notation for (2S)-2-amino-6-(dodecanoylamino)hexanoic acid;N-octadecylformamide?
The canonical SMILES for (2S)-2-amino-6-(dodecanoylamino)hexanoic acid;N-octadecylformamide is CCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)O.CCCCCCCCCCCCCCCCCCNC=O.
What is the InChIKey of (2S)-2-amino-6-(dodecanoylamino)hexanoic acid;N-octadecylformamide?
The InChIKey is RVBQWOKTFNTEFW-SFVHDIHTSA-N. The full InChI is InChI=1S/C19H39NO.C18H36N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21;1-2-3-4-5-6-7-8-9-10-14-17(21)20-15-12-11-13-16(19)18(22)23/h19H,2-18H2,1H3,(H,20,21);16H,2-15,19H2,1H3,(H,20,21)(H,22,23)/t;16-/m.0/s1.
What are the key properties of (2S)-2-amino-6-(dodecanoylamino)hexanoic acid;N-octadecylformamide?
(2S)-2-amino-6-(dodecanoylamino)hexanoic acid;N-octadecylformamide has a molecular weight of 626.02 g/mol, XLogP of 9.60, 34 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-(dodecanoylamino)hexanoic acid;N-octadecylformamide is sourced from PubChem (CID 87995188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).