N-[3-[2-[[hydroxy(methyl)boranyl]amino]ethyl-[(3S)-3-[[hydroxy(methyl)boranyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]propyl]-methylboronamidic acid

C19H35B3N4O6 — CID 59366780

IUPACN-[3-[2-[[hydroxy(methyl)boranyl]amino]ethyl-[(3S)-3-[[hydroxy(methyl)boranyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]propyl]-methylboronamidic acid
SMILESCB(O)NCCCN(CCNB(C)O)C(=O)C[C@H](NB(C)O)C(=O)OCc1ccccc1
InChIInChI=1S/C19H35B3N4O6/c1-20(29)23-10-7-12-26(13-11-24-21(2)30)18(27)14-17(25-22(3)31)19(28)32-15-16-8-5-4-6-9-16/h4-6,8-9,17,23-25,29-31H,7,10-15H2,1-3H3/t17-/m0/s1
InChIKeyJAYQZDRUGOZICV-KRWDZBQOSA-N
MW447.95 g/mol
LogP-1.19
Rot. Bonds16

About N-[3-[2-[[hydroxy(methyl)boranyl]amino]ethyl-[(3S)-3-[[hydroxy(methyl)boranyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]propyl]-methylboronamidic acid

N-[3-[2-[[hydroxy(methyl)boranyl]amino]ethyl-[(3S)-3-[[hydroxy(methyl)boranyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]propyl]-methylboronamidic acid (PubChem CID 59366780) has the molecular formula C19H35B3N4O6 and a molecular weight of 447.95 g/mol. Its IUPAC name is N-[3-[2-[[hydroxy(methyl)boranyl]amino]ethyl-[(3S)-3-[[hydroxy(methyl)boranyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]propyl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[3-[2-[[hydroxy(methyl)boranyl]amino]ethyl-[(3S)-3-[[hydroxy(methyl)boranyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]propyl]-methylboronamidic acid
PubChem CID59366780
Molecular FormulaC19H35B3N4O6
Molecular Weight447.95 g/mol
Exact Mass448.28
IUPAC NameN-[3-[2-[[hydroxy(methyl)boranyl]amino]ethyl-[(3S)-3-[[hydroxy(methyl)boranyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]propyl]-methylboronamidic acid
SMILESCB(O)NCCCN(CCNB(C)O)C(=O)C[C@H](NB(C)O)C(=O)OCc1ccccc1
InChIInChI=1S/C19H35B3N4O6/c1-20(29)23-10-7-12-26(13-11-24-21(2)30)18(27)14-17(25-22(3)31)19(28)32-15-16-8-5-4-6-9-16/h4-6,8-9,17,23-25,29-31H,7,10-15H2,1-3H3/t17-/m0/s1
InChIKeyJAYQZDRUGOZICV-KRWDZBQOSA-N
XLogP-1.19
TPSA143.39 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.95
LogP ≤ 5-1.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-[2-[[hydroxy(methyl)boranyl]amino]ethyl-[(3S)-3-[[hydroxy(methyl)boranyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]propyl]-methylboronamidic acid with MolForge

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Related Compounds

(3S)-3-[[hydroxy(methyl)boranyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 59366659
methyl-N-[6-oxo-5-(phenylmethoxycarbonylamino)hexyl]boronamidic acid
CID 174089107
benzyl 3-(butylamino)-2-methylpropanoate
CID 106483881
benzyl (2R)-2-methyl-3-(methylamino)propanoate
CID 131170402
benzyl 3-(2,2-difluoroethylamino)-2-methylpropanoate
CID 106484104
benzyl 2-methyl-3-(prop-2-ynylamino)propanoate
CID 106483863
1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130210104
benzyl 2-methyl-3-(sulfamoylamino)propanoate
CID 174669521
dibenzyl (2S)-2-(methoxyamino)butanedioate
CID 139710290
benzyl 3-(2-cyclopropylpropylamino)-2-methylpropanoate
CID 106484144
benzyl 2-methyl-3-(2-thiophen-3-ylethylamino)propanoate
CID 106483976
benzyl 3-[2-(methanesulfonamido)ethylamino]-2-methylpropanoate
CID 106483936

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[hydroxy(methyl)boranyl]amino]ethyl-[(3S)-3-[[hydroxy(methyl)boranyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]propyl]-methylboronamidic acid?
The IUPAC name of N-[3-[2-[[hydroxy(methyl)boranyl]amino]ethyl-[(3S)-3-[[hydroxy(methyl)boranyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]propyl]-methylboronamidic acid (CID 59366780) is N-[3-[2-[[hydroxy(methyl)boranyl]amino]ethyl-[(3S)-3-[[hydroxy(methyl)boranyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]propyl]-methylboronamidic acid.
What is the SMILES notation for N-[3-[2-[[hydroxy(methyl)boranyl]amino]ethyl-[(3S)-3-[[hydroxy(methyl)boranyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]propyl]-methylboronamidic acid?
The canonical SMILES for N-[3-[2-[[hydroxy(methyl)boranyl]amino]ethyl-[(3S)-3-[[hydroxy(methyl)boranyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]propyl]-methylboronamidic acid is CB(O)NCCCN(CCNB(C)O)C(=O)C[C@H](NB(C)O)C(=O)OCc1ccccc1.
What is the InChIKey of N-[3-[2-[[hydroxy(methyl)boranyl]amino]ethyl-[(3S)-3-[[hydroxy(methyl)boranyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]propyl]-methylboronamidic acid?
The InChIKey is JAYQZDRUGOZICV-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H35B3N4O6/c1-20(29)23-10-7-12-26(13-11-24-21(2)30)18(27)14-17(25-22(3)31)19(28)32-15-16-8-5-4-6-9-16/h4-6,8-9,17,23-25,29-31H,7,10-15H2,1-3H3/t17-/m0/s1.
What are the key properties of N-[3-[2-[[hydroxy(methyl)boranyl]amino]ethyl-[(3S)-3-[[hydroxy(methyl)boranyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]propyl]-methylboronamidic acid?
N-[3-[2-[[hydroxy(methyl)boranyl]amino]ethyl-[(3S)-3-[[hydroxy(methyl)boranyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]propyl]-methylboronamidic acid has a molecular weight of 447.95 g/mol, XLogP of -1.19, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[hydroxy(methyl)boranyl]amino]ethyl-[(3S)-3-[[hydroxy(methyl)boranyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]propyl]-methylboronamidic acid is sourced from PubChem (CID 59366780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).