[(2S)-2-amino-3-methylbutyl] 2-[6-[(2S)-2-amino-3-methylbutoxy]carbonyl-2,3,4-trimethoxyphenyl]-3,4,5-trimethoxybenzoate

C30H44N2O10 — CID 10483596

IUPAC[(2S)-2-amino-3-methylbutyl] 2-[6-[(2S)-2-amino-3-methylbutoxy]carbonyl-2,3,4-trimethoxyphenyl]-3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OC[C@@H](N)C(C)C)c(-c2c(C(=O)OC[C@@H](N)C(C)C)cc(OC)c(OC)c2OC)c(OC)c1OC
InChIInChI=1S/C30H44N2O10/c1-15(2)19(31)13-41-29(33)17-11-21(35-5)25(37-7)27(39-9)23(17)24-18(30(34)42-14-20(32)16(3)4)12-22(36-6)26(38-8)28(24)40-10/h11-12,15-16,19-20H,13-14,31-32H2,1-10H3/t19-,20-/m1/s1
InChIKeyMMVRQAJKFISFBJ-WOJBJXKFSA-N
MW592.69 g/mol
LogP3.69
Rot. Bonds15

About [(2S)-2-amino-3-methylbutyl] 2-[6-[(2S)-2-amino-3-methylbutoxy]carbonyl-2,3,4-trimethoxyphenyl]-3,4,5-trimethoxybenzoate

[(2S)-2-amino-3-methylbutyl] 2-[6-[(2S)-2-amino-3-methylbutoxy]carbonyl-2,3,4-trimethoxyphenyl]-3,4,5-trimethoxybenzoate (PubChem CID 10483596) has the molecular formula C30H44N2O10 and a molecular weight of 592.69 g/mol. Its IUPAC name is [(2S)-2-amino-3-methylbutyl] 2-[6-[(2S)-2-amino-3-methylbutoxy]carbonyl-2,3,4-trimethoxyphenyl]-3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(2S)-2-amino-3-methylbutyl] 2-[6-[(2S)-2-amino-3-methylbutoxy]carbonyl-2,3,4-trimethoxyphenyl]-3,4,5-trimethoxybenzoate
PubChem CID10483596
Molecular FormulaC30H44N2O10
Molecular Weight592.69 g/mol
Exact Mass592.30
IUPAC Name[(2S)-2-amino-3-methylbutyl] 2-[6-[(2S)-2-amino-3-methylbutoxy]carbonyl-2,3,4-trimethoxyphenyl]-3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OC[C@@H](N)C(C)C)c(-c2c(C(=O)OC[C@@H](N)C(C)C)cc(OC)c(OC)c2OC)c(OC)c1OC
InChIInChI=1S/C30H44N2O10/c1-15(2)19(31)13-41-29(33)17-11-21(35-5)25(37-7)27(39-9)23(17)24-18(30(34)42-14-20(32)16(3)4)12-22(36-6)26(38-8)28(24)40-10/h11-12,15-16,19-20H,13-14,31-32H2,1-10H3/t19-,20-/m1/s1
InChIKeyMMVRQAJKFISFBJ-WOJBJXKFSA-N
XLogP3.69
TPSA160.02 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.69
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

[(2S)-2-amino-3-methylbutyl] 1-[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-4,5-dimethoxynaphthalene-2-carboxylate
CID 10480435
2-oxopropyl 2-amino-3,4,5-trimethoxybenzoate
CID 101009233
ethane;ethyl 3-fluoro-4,5-dimethoxy-2-methylbenzoate
CID 178095802
2-methylpropyl 2-methoxy-4-methylbenzoate
CID 141306404
methyl 2-(5-ethyl-2,3-dimethoxyphenyl)-2-hydroxyacetate
CID 117388910
methyl 6-amino-3,4-dimethoxy-2-propan-2-yloxybenzoate
CID 18470661
2-amino-2-(5-ethyl-2,3-dimethoxyphenyl)acetic acid
CID 117350532
N-(3-amino-4-methylpentyl)-N-methyl-2-(3,4,5-trimethoxyphenyl)acetamide;hydrochloride
CID 119660409
3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one
CID 93191215
4-amino-4-(3,4,5-trimethoxyphenyl)butan-2-one
CID 116940614
ethyl (2S)-2-(3,4,5-trimethoxyphenyl)propanoate
CID 95479616
methyl 2-[(3,5-dichlorophenyl)sulfonylamino]-3,4,5-trimethoxybenzoate
CID 2799262

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-methylbutyl] 2-[6-[(2S)-2-amino-3-methylbutoxy]carbonyl-2,3,4-trimethoxyphenyl]-3,4,5-trimethoxybenzoate?
The IUPAC name of [(2S)-2-amino-3-methylbutyl] 2-[6-[(2S)-2-amino-3-methylbutoxy]carbonyl-2,3,4-trimethoxyphenyl]-3,4,5-trimethoxybenzoate (CID 10483596) is [(2S)-2-amino-3-methylbutyl] 2-[6-[(2S)-2-amino-3-methylbutoxy]carbonyl-2,3,4-trimethoxyphenyl]-3,4,5-trimethoxybenzoate.
What is the SMILES notation for [(2S)-2-amino-3-methylbutyl] 2-[6-[(2S)-2-amino-3-methylbutoxy]carbonyl-2,3,4-trimethoxyphenyl]-3,4,5-trimethoxybenzoate?
The canonical SMILES for [(2S)-2-amino-3-methylbutyl] 2-[6-[(2S)-2-amino-3-methylbutoxy]carbonyl-2,3,4-trimethoxyphenyl]-3,4,5-trimethoxybenzoate is COc1cc(C(=O)OC[C@@H](N)C(C)C)c(-c2c(C(=O)OC[C@@H](N)C(C)C)cc(OC)c(OC)c2OC)c(OC)c1OC.
What is the InChIKey of [(2S)-2-amino-3-methylbutyl] 2-[6-[(2S)-2-amino-3-methylbutoxy]carbonyl-2,3,4-trimethoxyphenyl]-3,4,5-trimethoxybenzoate?
The InChIKey is MMVRQAJKFISFBJ-WOJBJXKFSA-N. The full InChI is InChI=1S/C30H44N2O10/c1-15(2)19(31)13-41-29(33)17-11-21(35-5)25(37-7)27(39-9)23(17)24-18(30(34)42-14-20(32)16(3)4)12-22(36-6)26(38-8)28(24)40-10/h11-12,15-16,19-20H,13-14,31-32H2,1-10H3/t19-,20-/m1/s1.
What are the key properties of [(2S)-2-amino-3-methylbutyl] 2-[6-[(2S)-2-amino-3-methylbutoxy]carbonyl-2,3,4-trimethoxyphenyl]-3,4,5-trimethoxybenzoate?
[(2S)-2-amino-3-methylbutyl] 2-[6-[(2S)-2-amino-3-methylbutoxy]carbonyl-2,3,4-trimethoxyphenyl]-3,4,5-trimethoxybenzoate has a molecular weight of 592.69 g/mol, XLogP of 3.69, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-methylbutyl] 2-[6-[(2S)-2-amino-3-methylbutoxy]carbonyl-2,3,4-trimethoxyphenyl]-3,4,5-trimethoxybenzoate is sourced from PubChem (CID 10483596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).