methyl (2S)-3-amino-2-[[4-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate

C16H20N2O4 — CID 118177902

IUPACmethyl (2S)-3-amino-2-[[4-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(C#CCO)cc1)C(C)(C)N
InChIInChI=1S/C16H20N2O4/c1-16(2,17)13(15(21)22-3)18-14(20)12-8-6-11(7-9-12)5-4-10-19/h6-9,13,19H,10,17H2,1-3H3,(H,18,20)/t13-/m1/s1
InChIKeyCEMWKAPVXHSMRU-CYBMUJFWSA-N
MW304.35 g/mol
LogP0.04
Rot. Bonds4

About methyl (2S)-3-amino-2-[[4-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate

methyl (2S)-3-amino-2-[[4-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate (PubChem CID 118177902) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is methyl (2S)-3-amino-2-[[4-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-3-amino-2-[[4-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate
PubChem CID118177902
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Namemethyl (2S)-3-amino-2-[[4-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(C#CCO)cc1)C(C)(C)N
InChIInChI=1S/C16H20N2O4/c1-16(2,17)13(15(21)22-3)18-14(20)12-8-6-11(7-9-12)5-4-10-19/h6-9,13,19H,10,17H2,1-3H3,(H,18,20)/t13-/m1/s1
InChIKeyCEMWKAPVXHSMRU-CYBMUJFWSA-N
XLogP0.04
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.04
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)-3-amino-2-[[4-(5-hydroxypent-3-en-1-ynyl)benzoyl]amino]-3-methylbutanoate
CID 123373261
methyl (2S)-3-amino-2-[[4-[2-[(1S,2R)-3-hydroxy-2-(hydroxymethyl)cyclobutyl]ethynyl]benzoyl]amino]-3-methylbutanoate
CID 118180273
methyl 2-[[4-(2-bromoethynyl)benzoyl]amino]-3-hydroxy-3-methylbutanoate
CID 118161124
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-[4-[1-hydroxy-3-(hydroxymethyl)cyclobutyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate
CID 118161102
methyl 3-amino-2-benzamido-3-methylbutanoate
CID 123291153
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-[(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
methyl (2S)-3-amino-2-[[4-(2-aminophenyl)benzoyl]amino]-3-methylbutanoate
CID 66634538
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-[[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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-amino-2-[[4-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-3-amino-2-[[4-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate (CID 118177902) is methyl (2S)-3-amino-2-[[4-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-3-amino-2-[[4-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-3-amino-2-[[4-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)c1ccc(C#CCO)cc1)C(C)(C)N.
What is the InChIKey of methyl (2S)-3-amino-2-[[4-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate?
The InChIKey is CEMWKAPVXHSMRU-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-16(2,17)13(15(21)22-3)18-14(20)12-8-6-11(7-9-12)5-4-10-19/h6-9,13,19H,10,17H2,1-3H3,(H,18,20)/t13-/m1/s1.
What are the key properties of methyl (2S)-3-amino-2-[[4-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate?
methyl (2S)-3-amino-2-[[4-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate has a molecular weight of 304.35 g/mol, XLogP of 0.04, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-amino-2-[[4-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 118177902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).