2-[[6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-dimethylsulfonio-5-oxohexanoate

C22H33N3O6S — CID 11363345

IUPAC2-[[6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-dimethylsulfonio-5-oxohexanoate
SMILESC[S+](C)CC(=O)CCC(NC(=O)C(CCCCN)NC(=O)OCc1ccccc1)C(=O)[O-]
InChIInChI=1S/C22H33N3O6S/c1-32(2)15-17(26)11-12-19(21(28)29)24-20(27)18(10-6-7-13-23)25-22(30)31-14-16-8-4-3-5-9-16/h3-5,8-9,18-19H,6-7,10-15,23H2,1-2H3,(H2-,24,25,27,28,29,30)
InChIKeyINITXPYKORWYEL-UHFFFAOYSA-N
MW467.59 g/mol
LogP-0.13
Rot. Bonds15

About 2-[[6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-dimethylsulfonio-5-oxohexanoate

2-[[6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-dimethylsulfonio-5-oxohexanoate (PubChem CID 11363345) has the molecular formula C22H33N3O6S and a molecular weight of 467.59 g/mol. Its IUPAC name is 2-[[6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-dimethylsulfonio-5-oxohexanoate.

Molecular Properties

Compound Name2-[[6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-dimethylsulfonio-5-oxohexanoate
PubChem CID11363345
Molecular FormulaC22H33N3O6S
Molecular Weight467.59 g/mol
Exact Mass467.21
IUPAC Name2-[[6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-dimethylsulfonio-5-oxohexanoate
SMILESC[S+](C)CC(=O)CCC(NC(=O)C(CCCCN)NC(=O)OCc1ccccc1)C(=O)[O-]
InChIInChI=1S/C22H33N3O6S/c1-32(2)15-17(26)11-12-19(21(28)29)24-20(27)18(10-6-7-13-23)25-22(30)31-14-16-8-4-3-5-9-16/h3-5,8-9,18-19H,6-7,10-15,23H2,1-2H3,(H2-,24,25,27,28,29,30)
InChIKeyINITXPYKORWYEL-UHFFFAOYSA-N
XLogP-0.13
TPSA150.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-dimethylsulfonio-5-oxohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(5S)-5-carboxy-5-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxopentyl]-dimethylsulfanium bromide
CID 44589526
benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]carbamate;hydrochloride
CID 18636016
(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 10819296
benzyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate
CID 59070595
benzyl N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 73350441
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
(3S)-3-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methoxy-4-oxobutanoic acid
CID 122535324
benzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 141217073
benzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate
CID 7020264
(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoate
CID 7010615
benzyl (2S)-6-amino-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
CID 102071463
[(5S)-5-carboxy-2-oxo-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentyl]-dimethylsulfanium
CID 44590163

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-dimethylsulfonio-5-oxohexanoate?
The IUPAC name of 2-[[6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-dimethylsulfonio-5-oxohexanoate (CID 11363345) is 2-[[6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-dimethylsulfonio-5-oxohexanoate.
What is the SMILES notation for 2-[[6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-dimethylsulfonio-5-oxohexanoate?
The canonical SMILES for 2-[[6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-dimethylsulfonio-5-oxohexanoate is C[S+](C)CC(=O)CCC(NC(=O)C(CCCCN)NC(=O)OCc1ccccc1)C(=O)[O-].
What is the InChIKey of 2-[[6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-dimethylsulfonio-5-oxohexanoate?
The InChIKey is INITXPYKORWYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O6S/c1-32(2)15-17(26)11-12-19(21(28)29)24-20(27)18(10-6-7-13-23)25-22(30)31-14-16-8-4-3-5-9-16/h3-5,8-9,18-19H,6-7,10-15,23H2,1-2H3,(H2-,24,25,27,28,29,30).
What are the key properties of 2-[[6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-dimethylsulfonio-5-oxohexanoate?
2-[[6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-dimethylsulfonio-5-oxohexanoate has a molecular weight of 467.59 g/mol, XLogP of -0.13, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-dimethylsulfonio-5-oxohexanoate is sourced from PubChem (CID 11363345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).