benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methanesulfonic acid

C19H32N2O7S — CID 174885658

IUPACbenzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methanesulfonic acid
SMILESCC(C)(C)OC(=O)NCCCCC(N)C(=O)OCc1ccccc1.CS(=O)(=O)O
InChIInChI=1S/C18H28N2O4.CH4O3S/c1-18(2,3)24-17(22)20-12-8-7-11-15(19)16(21)23-13-14-9-5-4-6-10-14;1-5(2,3)4/h4-6,9-10,15H,7-8,11-13,19H2,1-3H3,(H,20,22);1H3,(H,2,3,4)
InChIKeyDVOUXFMPKMHYQJ-UHFFFAOYSA-N
MW432.54 g/mol
LogP2.26
Rot. Bonds8

About benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methanesulfonic acid

benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methanesulfonic acid (PubChem CID 174885658) has the molecular formula C19H32N2O7S and a molecular weight of 432.54 g/mol. Its IUPAC name is benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methanesulfonic acid.

Molecular Properties

Compound Namebenzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methanesulfonic acid
PubChem CID174885658
Molecular FormulaC19H32N2O7S
Molecular Weight432.54 g/mol
Exact Mass432.19
IUPAC Namebenzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methanesulfonic acid
SMILESCC(C)(C)OC(=O)NCCCCC(N)C(=O)OCc1ccccc1.CS(=O)(=O)O
InChIInChI=1S/C18H28N2O4.CH4O3S/c1-18(2,3)24-17(22)20-12-8-7-11-15(19)16(21)23-13-14-9-5-4-6-10-14;1-5(2,3)4/h4-6,9-10,15H,7-8,11-13,19H2,1-3H3,(H,20,22);1H3,(H,2,3,4)
InChIKeyDVOUXFMPKMHYQJ-UHFFFAOYSA-N
XLogP2.26
TPSA145.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methanesulfonic acid 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

benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70245619
benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175039101
benzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
CID 122173606
benzyl (2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808145
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl (2R)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808146
[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl] methanesulfonate
CID 135204248
1-O-benzyl 7-O-tert-butyl 2-aminoheptanedioate
CID 71052788
benzyl 2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175137065
2-methylpropyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate
CID 154988305
(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoic acid
CID 135375312
methylsulfonyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 135385560

Frequently Asked Questions

What is the IUPAC name of benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methanesulfonic acid?
The IUPAC name of benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methanesulfonic acid (CID 174885658) is benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methanesulfonic acid.
What is the SMILES notation for benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methanesulfonic acid?
The canonical SMILES for benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methanesulfonic acid is CC(C)(C)OC(=O)NCCCCC(N)C(=O)OCc1ccccc1.CS(=O)(=O)O.
What is the InChIKey of benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methanesulfonic acid?
The InChIKey is DVOUXFMPKMHYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4.CH4O3S/c1-18(2,3)24-17(22)20-12-8-7-11-15(19)16(21)23-13-14-9-5-4-6-10-14;1-5(2,3)4/h4-6,9-10,15H,7-8,11-13,19H2,1-3H3,(H,20,22);1H3,(H,2,3,4).
What are the key properties of benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methanesulfonic acid?
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methanesulfonic acid has a molecular weight of 432.54 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methanesulfonic acid is sourced from PubChem (CID 174885658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).