adamantan-1-amine;(3R)-3-(hexadec-9-enoylamino)-5-methylhexanoic acid

C33H60N2O3 — CID 67920839

IUPACadamantan-1-amine;(3R)-3-(hexadec-9-enoylamino)-5-methylhexanoic acid
SMILESCCCCCCC=CCCCCCCCC(=O)N[C@@H](CC(=O)O)CC(C)C.NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H43NO3.C10H17N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(25)24-21(18-20(2)3)19-23(26)27;11-10-4-7-1-8(5-10)3-9(2-7)6-10/h9-10,20-21H,4-8,11-19H2,1-3H3,(H,24,25)(H,26,27);7-9H,1-6,11H2/t21-;/m1./s1
InChIKeyQEQRXBNYMYBRMN-ZMBIFBSDSA-N
MW532.85 g/mol
LogP8.16
Rot. Bonds18

About adamantan-1-amine;(3R)-3-(hexadec-9-enoylamino)-5-methylhexanoic acid

adamantan-1-amine;(3R)-3-(hexadec-9-enoylamino)-5-methylhexanoic acid (PubChem CID 67920839) has the molecular formula C33H60N2O3 and a molecular weight of 532.85 g/mol. Its IUPAC name is adamantan-1-amine;(3R)-3-(hexadec-9-enoylamino)-5-methylhexanoic acid.

Molecular Properties

Compound Nameadamantan-1-amine;(3R)-3-(hexadec-9-enoylamino)-5-methylhexanoic acid
PubChem CID67920839
Molecular FormulaC33H60N2O3
Molecular Weight532.85 g/mol
Exact Mass532.46
IUPAC Nameadamantan-1-amine;(3R)-3-(hexadec-9-enoylamino)-5-methylhexanoic acid
SMILESCCCCCCC=CCCCCCCCC(=O)N[C@@H](CC(=O)O)CC(C)C.NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H43NO3.C10H17N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(25)24-21(18-20(2)3)19-23(26)27;11-10-4-7-1-8(5-10)3-9(2-7)6-10/h9-10,20-21H,4-8,11-19H2,1-3H3,(H,24,25)(H,26,27);7-9H,1-6,11H2/t21-;/m1./s1
InChIKeyQEQRXBNYMYBRMN-ZMBIFBSDSA-N
XLogP8.16
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.85
LogP ≤ 58.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze adamantan-1-amine;(3R)-3-(hexadec-9-enoylamino)-5-methylhexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3R)-3-(decanoylamino)-5-methylhexanoic acid
CID 10380017
N-[(2S)-1-hydroxy-4-methylpentan-2-yl]octadeca-9,12-dienamide
CID 123156271
methane;4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid
CID 157439581
(2S)-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]-4-methylpentanoic acid
CID 171116894
(2S)-4-amino-4-oxo-2-[[(Z)-pentadec-9-enoyl]amino]butanoic acid
CID 171116631
3-(heptanoylamino)butanoic acid
CID 43360958
2-(octadec-9-enoylamino)butanoic acid
CID 85040613
sodium (2S)-4-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanoate
CID 141395203
(2S)-4-methyl-2-(octanoylamino)pentanoic acid
CID 15021466
(2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid
CID 171116901
(2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid
CID 54331833
(2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid;hydrochloride
CID 155550276

Frequently Asked Questions

What is the IUPAC name of adamantan-1-amine;(3R)-3-(hexadec-9-enoylamino)-5-methylhexanoic acid?
The IUPAC name of adamantan-1-amine;(3R)-3-(hexadec-9-enoylamino)-5-methylhexanoic acid (CID 67920839) is adamantan-1-amine;(3R)-3-(hexadec-9-enoylamino)-5-methylhexanoic acid.
What is the SMILES notation for adamantan-1-amine;(3R)-3-(hexadec-9-enoylamino)-5-methylhexanoic acid?
The canonical SMILES for adamantan-1-amine;(3R)-3-(hexadec-9-enoylamino)-5-methylhexanoic acid is CCCCCCC=CCCCCCCCC(=O)N[C@@H](CC(=O)O)CC(C)C.NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of adamantan-1-amine;(3R)-3-(hexadec-9-enoylamino)-5-methylhexanoic acid?
The InChIKey is QEQRXBNYMYBRMN-ZMBIFBSDSA-N. The full InChI is InChI=1S/C23H43NO3.C10H17N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(25)24-21(18-20(2)3)19-23(26)27;11-10-4-7-1-8(5-10)3-9(2-7)6-10/h9-10,20-21H,4-8,11-19H2,1-3H3,(H,24,25)(H,26,27);7-9H,1-6,11H2/t21-;/m1./s1.
What are the key properties of adamantan-1-amine;(3R)-3-(hexadec-9-enoylamino)-5-methylhexanoic acid?
adamantan-1-amine;(3R)-3-(hexadec-9-enoylamino)-5-methylhexanoic acid has a molecular weight of 532.85 g/mol, XLogP of 8.16, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for adamantan-1-amine;(3R)-3-(hexadec-9-enoylamino)-5-methylhexanoic acid is sourced from PubChem (CID 67920839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).