trimethyl-[2-[(4S)-6-methyl-3-oxo-4-(phenylmethoxycarbonylamino)heptoxy]ethyl]azanium

C21H35N2O4+ — CID 118272058

IUPACtrimethyl-[2-[(4S)-6-methyl-3-oxo-4-(phenylmethoxycarbonylamino)heptoxy]ethyl]azanium
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)CCOCC[N+](C)(C)C
InChIInChI=1S/C21H34N2O4/c1-17(2)15-19(20(24)11-13-26-14-12-23(3,4)5)22-21(25)27-16-18-9-7-6-8-10-18/h6-10,17,19H,11-16H2,1-5H3/p+1/t19-/m0/s1
InChIKeyATKPWKUHHVLSKI-IBGZPJMESA-O
MW379.52 g/mol
LogP3.01
Rot. Bonds12

About trimethyl-[2-[(4S)-6-methyl-3-oxo-4-(phenylmethoxycarbonylamino)heptoxy]ethyl]azanium

trimethyl-[2-[(4S)-6-methyl-3-oxo-4-(phenylmethoxycarbonylamino)heptoxy]ethyl]azanium (PubChem CID 118272058) has the molecular formula C21H35N2O4+ and a molecular weight of 379.52 g/mol. Its IUPAC name is trimethyl-[2-[(4S)-6-methyl-3-oxo-4-(phenylmethoxycarbonylamino)heptoxy]ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[(4S)-6-methyl-3-oxo-4-(phenylmethoxycarbonylamino)heptoxy]ethyl]azanium
PubChem CID118272058
Molecular FormulaC21H35N2O4+
Molecular Weight379.52 g/mol
Exact Mass379.26
IUPAC Nametrimethyl-[2-[(4S)-6-methyl-3-oxo-4-(phenylmethoxycarbonylamino)heptoxy]ethyl]azanium
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)CCOCC[N+](C)(C)C
InChIInChI=1S/C21H34N2O4/c1-17(2)15-19(20(24)11-13-26-14-12-23(3,4)5)22-21(25)27-16-18-9-7-6-8-10-18/h6-10,17,19H,11-16H2,1-5H3/p+1/t19-/m0/s1
InChIKeyATKPWKUHHVLSKI-IBGZPJMESA-O
XLogP3.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.52
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 67703494
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
benzyl N-[(4S)-8-[[(3S)-1-fluoro-5-methyl-2-oxohexan-3-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamate
CID 158939822
2-[4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]oxyethyl-trimethylazanium
CID 13474837
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
methyl (2S)-4-methyl-2-[[(5S)-4-oxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate
CID 11329162
2-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxy-3-phenylpropanoic acid
CID 53360606
methyl (2R,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 134872317
benzyl N-[(2S)-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14237530

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[(4S)-6-methyl-3-oxo-4-(phenylmethoxycarbonylamino)heptoxy]ethyl]azanium?
The IUPAC name of trimethyl-[2-[(4S)-6-methyl-3-oxo-4-(phenylmethoxycarbonylamino)heptoxy]ethyl]azanium (CID 118272058) is trimethyl-[2-[(4S)-6-methyl-3-oxo-4-(phenylmethoxycarbonylamino)heptoxy]ethyl]azanium.
What is the SMILES notation for trimethyl-[2-[(4S)-6-methyl-3-oxo-4-(phenylmethoxycarbonylamino)heptoxy]ethyl]azanium?
The canonical SMILES for trimethyl-[2-[(4S)-6-methyl-3-oxo-4-(phenylmethoxycarbonylamino)heptoxy]ethyl]azanium is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)CCOCC[N+](C)(C)C.
What is the InChIKey of trimethyl-[2-[(4S)-6-methyl-3-oxo-4-(phenylmethoxycarbonylamino)heptoxy]ethyl]azanium?
The InChIKey is ATKPWKUHHVLSKI-IBGZPJMESA-O. The full InChI is InChI=1S/C21H34N2O4/c1-17(2)15-19(20(24)11-13-26-14-12-23(3,4)5)22-21(25)27-16-18-9-7-6-8-10-18/h6-10,17,19H,11-16H2,1-5H3/p+1/t19-/m0/s1.
What are the key properties of trimethyl-[2-[(4S)-6-methyl-3-oxo-4-(phenylmethoxycarbonylamino)heptoxy]ethyl]azanium?
trimethyl-[2-[(4S)-6-methyl-3-oxo-4-(phenylmethoxycarbonylamino)heptoxy]ethyl]azanium has a molecular weight of 379.52 g/mol, XLogP of 3.01, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[(4S)-6-methyl-3-oxo-4-(phenylmethoxycarbonylamino)heptoxy]ethyl]azanium is sourced from PubChem (CID 118272058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).