(3S)-3-[[hydroxy(methyl)boranyl]amino]-4-oxo-4-phenylmethoxybutanoic acid

C12H16BNO5 — CID 59366659

IUPAC(3S)-3-[[hydroxy(methyl)boranyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
SMILESCB(O)N[C@@H](CC(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C12H16BNO5/c1-13(18)14-10(7-11(15)16)12(17)19-8-9-5-3-2-4-6-9/h2-6,10,14,18H,7-8H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyNIRKHMNDOJHAQU-JTQLQIEISA-N
MW265.07 g/mol
LogP0.27
Rot. Bonds7

About (3S)-3-[[hydroxy(methyl)boranyl]amino]-4-oxo-4-phenylmethoxybutanoic acid

(3S)-3-[[hydroxy(methyl)boranyl]amino]-4-oxo-4-phenylmethoxybutanoic acid (PubChem CID 59366659) has the molecular formula C12H16BNO5 and a molecular weight of 265.07 g/mol. Its IUPAC name is (3S)-3-[[hydroxy(methyl)boranyl]amino]-4-oxo-4-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[hydroxy(methyl)boranyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
PubChem CID59366659
Molecular FormulaC12H16BNO5
Molecular Weight265.07 g/mol
Exact Mass265.11
IUPAC Name(3S)-3-[[hydroxy(methyl)boranyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
SMILESCB(O)N[C@@H](CC(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C12H16BNO5/c1-13(18)14-10(7-11(15)16)12(17)19-8-9-5-3-2-4-6-9/h2-6,10,14,18H,7-8H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyNIRKHMNDOJHAQU-JTQLQIEISA-N
XLogP0.27
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.07
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-[[hydroxy(methyl)boranyl]amino]ethyl-[(3S)-3-[[hydroxy(methyl)boranyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]propyl]-methylboronamidic acid
CID 59366780
3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 14585849
4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid
CID 23598271
4-(2-methylpropoxy)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid;hydrate
CID 138472794
benzyl (2R)-2-methyl-3-(methylamino)propanoate
CID 131170402
(3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid
CID 130401923
(4S)-4-(methylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 59366990
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513
dibenzyl (2S)-2-(methoxyamino)butanedioate
CID 139710290
(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]amino]butanoic acid
CID 15922425
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
(3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]butanoic acid
CID 102425705

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[hydroxy(methyl)boranyl]amino]-4-oxo-4-phenylmethoxybutanoic acid?
The IUPAC name of (3S)-3-[[hydroxy(methyl)boranyl]amino]-4-oxo-4-phenylmethoxybutanoic acid (CID 59366659) is (3S)-3-[[hydroxy(methyl)boranyl]amino]-4-oxo-4-phenylmethoxybutanoic acid.
What is the SMILES notation for (3S)-3-[[hydroxy(methyl)boranyl]amino]-4-oxo-4-phenylmethoxybutanoic acid?
The canonical SMILES for (3S)-3-[[hydroxy(methyl)boranyl]amino]-4-oxo-4-phenylmethoxybutanoic acid is CB(O)N[C@@H](CC(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of (3S)-3-[[hydroxy(methyl)boranyl]amino]-4-oxo-4-phenylmethoxybutanoic acid?
The InChIKey is NIRKHMNDOJHAQU-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16BNO5/c1-13(18)14-10(7-11(15)16)12(17)19-8-9-5-3-2-4-6-9/h2-6,10,14,18H,7-8H2,1H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (3S)-3-[[hydroxy(methyl)boranyl]amino]-4-oxo-4-phenylmethoxybutanoic acid?
(3S)-3-[[hydroxy(methyl)boranyl]amino]-4-oxo-4-phenylmethoxybutanoic acid has a molecular weight of 265.07 g/mol, XLogP of 0.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[hydroxy(methyl)boranyl]amino]-4-oxo-4-phenylmethoxybutanoic acid is sourced from PubChem (CID 59366659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).