N-[(2S)-1-(2-amino-5-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid

C16H27BN2O4 — CID 140770764

IUPACN-[(2S)-1-(2-amino-5-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid
SMILESCOc1ccc(N)c(C[C@@H](CC(=O)OC(C)(C)C)NB(C)O)c1
InChIInChI=1S/C16H27BN2O4/c1-16(2,3)23-15(20)10-12(19-17(4)21)8-11-9-13(22-5)6-7-14(11)18/h6-7,9,12,19,21H,8,10,18H2,1-5H3/t12-/m0/s1
InChIKeyDKCJUBAUTNTFKQ-LBPRGKRZSA-N
MW322.21 g/mol
LogP1.62
Rot. Bonds7

About N-[(2S)-1-(2-amino-5-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid

N-[(2S)-1-(2-amino-5-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid (PubChem CID 140770764) has the molecular formula C16H27BN2O4 and a molecular weight of 322.21 g/mol. Its IUPAC name is N-[(2S)-1-(2-amino-5-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[(2S)-1-(2-amino-5-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid
PubChem CID140770764
Molecular FormulaC16H27BN2O4
Molecular Weight322.21 g/mol
Exact Mass322.21
IUPAC NameN-[(2S)-1-(2-amino-5-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid
SMILESCOc1ccc(N)c(C[C@@H](CC(=O)OC(C)(C)C)NB(C)O)c1
InChIInChI=1S/C16H27BN2O4/c1-16(2,3)23-15(20)10-12(19-17(4)21)8-11-9-13(22-5)6-7-14(11)18/h6-7,9,12,19,21H,8,10,18H2,1-5H3/t12-/m0/s1
InChIKeyDKCJUBAUTNTFKQ-LBPRGKRZSA-N
XLogP1.62
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-4-(2-amino-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 140770816
2-[(2R)-2-[[hydroxy(methyl)boranyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]benzoic acid
CID 123448247
N-[(2S)-1-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid
CID 140770917
(3S)-3-amino-4-[5-(3-chloropropyl)-2-methoxyphenyl]butanoic acid;N-[(2S)-1-(5-amino-2-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid;2-chloroacetaldehyde;N-[(2S)-1-[5-(3-chloropropyl)-2-methoxyphenyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid
CID 159296459
methyl 4-(2-amino-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 138688067
tert-butyl (3S)-3-amino-3-(3-methoxyphenyl)propanoate
CID 54039799
tert-butyl 3-[2-(aminomethyl)-4-methoxyphenyl]propanoate
CID 142193799
tert-butyl 3-(2-formyl-4-methoxyphenyl)-3-(4-methoxy-2-methylphenyl)propanoate
CID 10500239
tert-butyl (3R)-3-[(4-methoxyphenyl)methylamino]heptanoate
CID 132553326
(3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]naphthalen-1-yl]butanoic acid;N-[(2S)-1-(5-aminonaphthalen-1-yl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid;N-[(2S)-1-[5-[bis(2-chloroethyl)amino]naphthalen-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid;5-bromonaphthalen-1-amine;2-chloroacetaldehyde;N-[(2R)-1-iodo-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid
CID 158643951
tert-butyl 3-(4-amino-3-chloroanilino)-4-(pentan-3-ylamino)butanoate
CID 77442200
methyl 3-(2-fluoro-5-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156599511

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2-amino-5-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid?
The IUPAC name of N-[(2S)-1-(2-amino-5-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid (CID 140770764) is N-[(2S)-1-(2-amino-5-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid.
What is the SMILES notation for N-[(2S)-1-(2-amino-5-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid?
The canonical SMILES for N-[(2S)-1-(2-amino-5-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid is COc1ccc(N)c(C[C@@H](CC(=O)OC(C)(C)C)NB(C)O)c1.
What is the InChIKey of N-[(2S)-1-(2-amino-5-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid?
The InChIKey is DKCJUBAUTNTFKQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H27BN2O4/c1-16(2,3)23-15(20)10-12(19-17(4)21)8-11-9-13(22-5)6-7-14(11)18/h6-7,9,12,19,21H,8,10,18H2,1-5H3/t12-/m0/s1.
What are the key properties of N-[(2S)-1-(2-amino-5-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid?
N-[(2S)-1-(2-amino-5-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid has a molecular weight of 322.21 g/mol, XLogP of 1.62, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(2-amino-5-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid is sourced from PubChem (CID 140770764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).