methyl (2S)-3-amino-2-[[4-[2-[(1S,2R)-3-hydroxy-2-(hydroxymethyl)cyclobutyl]ethynyl]benzoyl]amino]-3-methylbutanoate

C20H26N2O5 — CID 118180273

IUPACmethyl (2S)-3-amino-2-[[4-[2-[(1S,2R)-3-hydroxy-2-(hydroxymethyl)cyclobutyl]ethynyl]benzoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(C#C[C@H]2CC(O)[C@H]2CO)cc1)C(C)(C)N
InChIInChI=1S/C20H26N2O5/c1-20(2,21)17(19(26)27-3)22-18(25)13-7-4-12(5-8-13)6-9-14-10-16(24)15(14)11-23/h4-5,7-8,14-17,23-24H,10-11,21H2,1-3H3,(H,22,25)/t14-,15-,16?,17+/m0/s1
InChIKeyJANSQNDIROKNDA-KXXMQDLISA-N
MW374.44 g/mol
LogP0.04
Rot. Bonds5

About methyl (2S)-3-amino-2-[[4-[2-[(1S,2R)-3-hydroxy-2-(hydroxymethyl)cyclobutyl]ethynyl]benzoyl]amino]-3-methylbutanoate

methyl (2S)-3-amino-2-[[4-[2-[(1S,2R)-3-hydroxy-2-(hydroxymethyl)cyclobutyl]ethynyl]benzoyl]amino]-3-methylbutanoate (PubChem CID 118180273) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is methyl (2S)-3-amino-2-[[4-[2-[(1S,2R)-3-hydroxy-2-(hydroxymethyl)cyclobutyl]ethynyl]benzoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-3-amino-2-[[4-[2-[(1S,2R)-3-hydroxy-2-(hydroxymethyl)cyclobutyl]ethynyl]benzoyl]amino]-3-methylbutanoate
PubChem CID118180273
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Namemethyl (2S)-3-amino-2-[[4-[2-[(1S,2R)-3-hydroxy-2-(hydroxymethyl)cyclobutyl]ethynyl]benzoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(C#C[C@H]2CC(O)[C@H]2CO)cc1)C(C)(C)N
InChIInChI=1S/C20H26N2O5/c1-20(2,21)17(19(26)27-3)22-18(25)13-7-4-12(5-8-13)6-9-14-10-16(24)15(14)11-23/h4-5,7-8,14-17,23-24H,10-11,21H2,1-3H3,(H,22,25)/t14-,15-,16?,17+/m0/s1
InChIKeyJANSQNDIROKNDA-KXXMQDLISA-N
XLogP0.04
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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)-3-amino-2-[[6-[2-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methylbutanoate
CID 118659618
methyl (2S)-3-amino-2-[[4-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate
CID 118177902
methyl (2S)-3-amino-2-[[4-(5-hydroxypent-3-en-1-ynyl)benzoyl]amino]-3-methylbutanoate
CID 123373261
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(3R,4S)-3,4-dihydroxycyclopentyl]buta-1,3-diynyl]benzamide;methyl (2S)-3-amino-2-[[4-[4-[(3R,4S)-3,4-dihydroxycyclopentyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate
CID 160762777
methyl (2S)-3-amino-2-[[4-[4-[1-hydroxy-3-(hydroxymethyl)cyclobutyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate
CID 118161102
methyl (2S)-3-amino-2-[[6-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methylbutanoate;methyl (2S)-2-[[6-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 158000121
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-[(2R)-2-(hydroxymethyl)cyclopropyl]ethynyl]-1-benzothiophene-2-carbonyl]amino]-3-methylbutanoate
CID 118673951
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
methyl 3-amino-2-benzamido-3-methylbutanoate
CID 123291153
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(4-hydroxycyclohexyl)ethynyl]benzamide
CID 89047887

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-amino-2-[[4-[2-[(1S,2R)-3-hydroxy-2-(hydroxymethyl)cyclobutyl]ethynyl]benzoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-3-amino-2-[[4-[2-[(1S,2R)-3-hydroxy-2-(hydroxymethyl)cyclobutyl]ethynyl]benzoyl]amino]-3-methylbutanoate (CID 118180273) is methyl (2S)-3-amino-2-[[4-[2-[(1S,2R)-3-hydroxy-2-(hydroxymethyl)cyclobutyl]ethynyl]benzoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-3-amino-2-[[4-[2-[(1S,2R)-3-hydroxy-2-(hydroxymethyl)cyclobutyl]ethynyl]benzoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-3-amino-2-[[4-[2-[(1S,2R)-3-hydroxy-2-(hydroxymethyl)cyclobutyl]ethynyl]benzoyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)c1ccc(C#C[C@H]2CC(O)[C@H]2CO)cc1)C(C)(C)N.
What is the InChIKey of methyl (2S)-3-amino-2-[[4-[2-[(1S,2R)-3-hydroxy-2-(hydroxymethyl)cyclobutyl]ethynyl]benzoyl]amino]-3-methylbutanoate?
The InChIKey is JANSQNDIROKNDA-KXXMQDLISA-N. The full InChI is InChI=1S/C20H26N2O5/c1-20(2,21)17(19(26)27-3)22-18(25)13-7-4-12(5-8-13)6-9-14-10-16(24)15(14)11-23/h4-5,7-8,14-17,23-24H,10-11,21H2,1-3H3,(H,22,25)/t14-,15-,16?,17+/m0/s1.
What are the key properties of methyl (2S)-3-amino-2-[[4-[2-[(1S,2R)-3-hydroxy-2-(hydroxymethyl)cyclobutyl]ethynyl]benzoyl]amino]-3-methylbutanoate?
methyl (2S)-3-amino-2-[[4-[2-[(1S,2R)-3-hydroxy-2-(hydroxymethyl)cyclobutyl]ethynyl]benzoyl]amino]-3-methylbutanoate has a molecular weight of 374.44 g/mol, XLogP of 0.04, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-amino-2-[[4-[2-[(1S,2R)-3-hydroxy-2-(hydroxymethyl)cyclobutyl]ethynyl]benzoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 118180273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).