methyl (2S)-2-(1-aminocyclobutyl)-2-[[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]acetate

C22H24N2O4 — CID 89182741

IUPACmethyl (2S)-2-(1-aminocyclobutyl)-2-[[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(C#CC#CC2C[C@@H]2CO)cc1)C1(N)CCC1
InChIInChI=1S/C22H24N2O4/c1-28-21(27)19(22(23)11-4-12-22)24-20(26)16-9-7-15(8-10-16)5-2-3-6-17-13-18(17)14-25/h7-10,17-19,25H,4,11-14,23H2,1H3,(H,24,26)/t17?,18-,19-/m1/s1
InChIKeyGNANDBQIZLUCOR-OMKBGSMGSA-N
MW380.44 g/mol
LogP0.82
Rot. Bonds5

About methyl (2S)-2-(1-aminocyclobutyl)-2-[[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]acetate

methyl (2S)-2-(1-aminocyclobutyl)-2-[[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]acetate (PubChem CID 89182741) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is methyl (2S)-2-(1-aminocyclobutyl)-2-[[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(1-aminocyclobutyl)-2-[[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]acetate
PubChem CID89182741
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Namemethyl (2S)-2-(1-aminocyclobutyl)-2-[[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(C#CC#CC2C[C@@H]2CO)cc1)C1(N)CCC1
InChIInChI=1S/C22H24N2O4/c1-28-21(27)19(22(23)11-4-12-22)24-20(26)16-9-7-15(8-10-16)5-2-3-6-17-13-18(17)14-25/h7-10,17-19,25H,4,11-14,23H2,1H3,(H,24,26)/t17?,18-,19-/m1/s1
InChIKeyGNANDBQIZLUCOR-OMKBGSMGSA-N
XLogP0.82
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(1-aminocyclobutyl)-2-[[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]acetate;2,2,2-trifluoroacetic acid
CID 89159234
N-[(1S)-1-(1-aminocyclobutyl)-2-(hydroxyamino)-2-oxoethyl]-4-[4-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide;2,2,2-trifluoroacetic acid
CID 71465933
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide
CID 71466518
N-[(2R)-1-(hydroxyamino)-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]-4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide;4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoic acid;methyl (2R)-2-amino-3-methyl-3-methylsulfanylbutanoate;methyl (2R)-2-[[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-methylsulfanylbutanoate
CID 159103097
(2S)-3-amino-2-[[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]-2,3-dimethylbutanoic acid
CID 118237050
methyl (2S)-3-amino-2-[[4-[4-[(2S)-3-hydroxy-2-(hydroxymethyl)cyclobutyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate
CID 118177941
methyl (2S)-2-[[4-[4-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]phenyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 70983165
methyl (2S)-3-amino-2-[[6-[2-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methylbutanoate
CID 118659618
2-[2-[4-[4-[[(2S,3S)-1,1-difluoro-2-hydroxy-2-methyl-4-oxopentan-3-yl]carbamoyl]phenyl]buta-1,3-diynyl]cyclopropyl]acetic acid
CID 158104370
4-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]benzoic acid
CID 71005818
methyl (2S)-2-[[4-[4-[(1R,2S)-2-ethenylcyclopropyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 118180350
methyl (2S)-3-amino-2-[[4-[4-[1-hydroxy-3-(hydroxymethyl)cyclobutyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate
CID 118161102

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1-aminocyclobutyl)-2-[[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]acetate?
The IUPAC name of methyl (2S)-2-(1-aminocyclobutyl)-2-[[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]acetate (CID 89182741) is methyl (2S)-2-(1-aminocyclobutyl)-2-[[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]acetate.
What is the SMILES notation for methyl (2S)-2-(1-aminocyclobutyl)-2-[[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]acetate?
The canonical SMILES for methyl (2S)-2-(1-aminocyclobutyl)-2-[[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]acetate is COC(=O)[C@@H](NC(=O)c1ccc(C#CC#CC2C[C@@H]2CO)cc1)C1(N)CCC1.
What is the InChIKey of methyl (2S)-2-(1-aminocyclobutyl)-2-[[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]acetate?
The InChIKey is GNANDBQIZLUCOR-OMKBGSMGSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-28-21(27)19(22(23)11-4-12-22)24-20(26)16-9-7-15(8-10-16)5-2-3-6-17-13-18(17)14-25/h7-10,17-19,25H,4,11-14,23H2,1H3,(H,24,26)/t17?,18-,19-/m1/s1.
What are the key properties of methyl (2S)-2-(1-aminocyclobutyl)-2-[[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]acetate?
methyl (2S)-2-(1-aminocyclobutyl)-2-[[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]acetate has a molecular weight of 380.44 g/mol, XLogP of 0.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(1-aminocyclobutyl)-2-[[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]acetate is sourced from PubChem (CID 89182741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).