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

C22H26N2O5 — CID 118161102

IUPACmethyl (2S)-3-amino-2-[[4-[4-[1-hydroxy-3-(hydroxymethyl)cyclobutyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(C#CC#CC2(O)CC(CO)C2)cc1)C(C)(C)N
InChIInChI=1S/C22H26N2O5/c1-21(2,23)18(20(27)29-3)24-19(26)17-9-7-15(8-10-17)6-4-5-11-22(28)12-16(13-22)14-25/h7-10,16,18,25,28H,12-14,23H2,1-3H3,(H,24,26)/t16?,18-,22?/m1/s1
InChIKeyPFHUIXAPJXWCPC-ASNBIDDJSA-N
MW398.46 g/mol
LogP0.18
Rot. Bonds5

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

methyl (2S)-3-amino-2-[[4-[4-[1-hydroxy-3-(hydroxymethyl)cyclobutyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate (PubChem CID 118161102) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is methyl (2S)-3-amino-2-[[4-[4-[1-hydroxy-3-(hydroxymethyl)cyclobutyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-3-amino-2-[[4-[4-[1-hydroxy-3-(hydroxymethyl)cyclobutyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate
PubChem CID118161102
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Namemethyl (2S)-3-amino-2-[[4-[4-[1-hydroxy-3-(hydroxymethyl)cyclobutyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(C#CC#CC2(O)CC(CO)C2)cc1)C(C)(C)N
InChIInChI=1S/C22H26N2O5/c1-21(2,23)18(20(27)29-3)24-19(26)17-9-7-15(8-10-17)6-4-5-11-22(28)12-16(13-22)14-25/h7-10,16,18,25,28H,12-14,23H2,1-3H3,(H,24,26)/t16?,18-,22?/m1/s1
InChIKeyPFHUIXAPJXWCPC-ASNBIDDJSA-N
XLogP0.18
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 50.18
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-[[4-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate
CID 118177902
methyl (2S)-3-amino-2-[[4-[2-[(1S,2R)-3-hydroxy-2-(hydroxymethyl)cyclobutyl]ethynyl]benzoyl]amino]-3-methylbutanoate
CID 118180273
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
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(5R)-5-hydroxyhexa-1,3-diynyl]benzamide;hydroxylamine;methyl (2S)-3-amino-2-[[4-[(5R)-5-hydroxyhexa-1,3-diynyl]benzoyl]amino]-3-methylbutanoate
CID 161211945
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(hydroxymethyl)cyclohexyl]buta-1,3-diynyl]benzamide
CID 71465574
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-[5-(chloromethyl)-5,6-dihydroxyhexa-1,3-diynyl]benzamide;methyl (2S)-3-amino-2-[[4-[5-(chloromethyl)-5,6-dihydroxyhexa-1,3-diynyl]benzoyl]amino]-3-methylbutanoate
CID 159448440
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 (2S)-3-amino-2-[[6-[2-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methylbutanoate
CID 118659618
N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(5,6-dihydroxy-5-methylhexa-1,3-diynyl)benzamide
CID 118161217
methyl 3-amino-2-benzamido-3-methylbutanoate
CID 123291153

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-amino-2-[[4-[4-[1-hydroxy-3-(hydroxymethyl)cyclobutyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-3-amino-2-[[4-[4-[1-hydroxy-3-(hydroxymethyl)cyclobutyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate (CID 118161102) is methyl (2S)-3-amino-2-[[4-[4-[1-hydroxy-3-(hydroxymethyl)cyclobutyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-3-amino-2-[[4-[4-[1-hydroxy-3-(hydroxymethyl)cyclobutyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-3-amino-2-[[4-[4-[1-hydroxy-3-(hydroxymethyl)cyclobutyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)c1ccc(C#CC#CC2(O)CC(CO)C2)cc1)C(C)(C)N.
What is the InChIKey of methyl (2S)-3-amino-2-[[4-[4-[1-hydroxy-3-(hydroxymethyl)cyclobutyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate?
The InChIKey is PFHUIXAPJXWCPC-ASNBIDDJSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-21(2,23)18(20(27)29-3)24-19(26)17-9-7-15(8-10-17)6-4-5-11-22(28)12-16(13-22)14-25/h7-10,16,18,25,28H,12-14,23H2,1-3H3,(H,24,26)/t16?,18-,22?/m1/s1.
What are the key properties of methyl (2S)-3-amino-2-[[4-[4-[1-hydroxy-3-(hydroxymethyl)cyclobutyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate?
methyl (2S)-3-amino-2-[[4-[4-[1-hydroxy-3-(hydroxymethyl)cyclobutyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate has a molecular weight of 398.46 g/mol, XLogP of 0.18, 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-[4-[1-hydroxy-3-(hydroxymethyl)cyclobutyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 118161102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).