sodium;boranuide;tert-butyl (3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C13H29BNNaO5 — CID 173145039

IUPACsodium;boranuide;tert-butyl (3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)C[C@H](CO)NC(=O)OC(C)(C)C.[BH4-].[Na+]
InChIInChI=1S/C13H25NO5.BH4.Na/c1-12(2,3)18-10(16)7-9(8-15)14-11(17)19-13(4,5)6;;/h9,15H,7-8H2,1-6H3,(H,14,17);1H4;/q;-1;+1/t9-;;/m1../s1
InChIKeyPBRHTLRZFNYJII-KLQYNRQASA-N
MW313.18 g/mol
LogP-2.84
Rot. Bonds4

About sodium;boranuide;tert-butyl (3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

sodium;boranuide;tert-butyl (3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 173145039) has the molecular formula C13H29BNNaO5 and a molecular weight of 313.18 g/mol. Its IUPAC name is sodium;boranuide;tert-butyl (3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namesodium;boranuide;tert-butyl (3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID173145039
Molecular FormulaC13H29BNNaO5
Molecular Weight313.18 g/mol
Exact Mass313.20
IUPAC Namesodium;boranuide;tert-butyl (3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)C[C@H](CO)NC(=O)OC(C)(C)C.[BH4-].[Na+]
InChIInChI=1S/C13H25NO5.BH4.Na/c1-12(2,3)18-10(16)7-9(8-15)14-11(17)19-13(4,5)6;;/h9,15H,7-8H2,1-6H3,(H,14,17);1H4;/q;-1;+1/t9-;;/m1../s1
InChIKeyPBRHTLRZFNYJII-KLQYNRQASA-N
XLogP-2.84
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 5-2.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-5-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 131637281
tert-butyl N-[(2R)-4-amino-1-hydroxy-4-oxobutan-2-yl]carbamate
CID 51387393
tert-butyl N-(4-amino-1-hydroxy-4-oxobutan-2-yl)carbamate
CID 53396005
tert-butyl N-(1-hydroxybutan-2-yl)carbamate
CID 15339785
tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;methanesulfonic acid
CID 86663657
tert-butyl (3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 124559969
tert-butyl N-(1,5-dihydroxy-4,4-dimethylpentan-2-yl)carbamate
CID 20792131
tert-butyl 3-formamido-4-hydroxybutanoate
CID 163370404
tert-butyl (3S)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86688754
tert-butyl 4-hydroxy-3-(oxomethylamino)butanoate;fermium
CID 163370403
tert-butyl N-(5,5,5-trifluoro-1-hydroxypentan-2-yl)carbamate
CID 86710332
tert-butyl (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 11594439

Frequently Asked Questions

What is the IUPAC name of sodium;boranuide;tert-butyl (3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of sodium;boranuide;tert-butyl (3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 173145039) is sodium;boranuide;tert-butyl (3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for sodium;boranuide;tert-butyl (3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for sodium;boranuide;tert-butyl (3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)(C)OC(=O)C[C@H](CO)NC(=O)OC(C)(C)C.[BH4-].[Na+].
What is the InChIKey of sodium;boranuide;tert-butyl (3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is PBRHTLRZFNYJII-KLQYNRQASA-N. The full InChI is InChI=1S/C13H25NO5.BH4.Na/c1-12(2,3)18-10(16)7-9(8-15)14-11(17)19-13(4,5)6;;/h9,15H,7-8H2,1-6H3,(H,14,17);1H4;/q;-1;+1/t9-;;/m1../s1.
What are the key properties of sodium;boranuide;tert-butyl (3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
sodium;boranuide;tert-butyl (3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 313.18 g/mol, XLogP of -2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;boranuide;tert-butyl (3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 173145039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).