CID 58695064

C14H27BN2O4 — CID 58695064

IUPAC—
SMILES[B][C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)O
InChIInChI=1S/C14H27BN2O4/c1-8(2)7-10(15)16-12(19)11(9(3)18)17-13(20)21-14(4,5)6/h8-11,18H,7H2,1-6H3,(H,16,19)(H,17,20)/t9-,10+,11+/m1/s1
InChIKeyXTSZFLUMBOKUCE-VWYCJHECSA-N
MW298.19 g/mol
LogP0.92
Rot. Bonds6

About CID 58695064

CID 58695064 (PubChem CID 58695064) has the molecular formula C14H27BN2O4 and a molecular weight of 298.19 g/mol.

Molecular Properties

Compound NameCID 58695064
PubChem CID58695064
Molecular FormulaC14H27BN2O4
Molecular Weight298.19 g/mol
Exact Mass298.21
IUPAC Name—
SMILES[B][C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)O
InChIInChI=1S/C14H27BN2O4/c1-8(2)7-10(15)16-12(19)11(9(3)18)17-13(20)21-14(4,5)6/h8-11,18H,7H2,1-6H3,(H,16,19)(H,17,20)/t9-,10+,11+/m1/s1
InChIKeyXTSZFLUMBOKUCE-VWYCJHECSA-N
XLogP0.92
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.19
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylbutanoate
CID 146161325
(2R)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoic acid
CID 6999301
cesium 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87920058
tert-butyl N-[(3S,4R)-1-amino-4-hydroxy-1,2-dioxopentan-3-yl]carbamate
CID 130405478
tert-butyl N-[(2S)-3-methyl-1-[[(2S)-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 54093703
sodium [[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]oxymethanesulfonate
CID 140666148
(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446073
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 2761526
(2R)-4-methyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentanoic acid
CID 129251365
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 16682082
hydroxy-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-oxophosphanium
CID 87772766
tert-butyl N-(1-chloro-2-hydroxy-5-methylhexan-3-yl)carbamate
CID 14180814

Frequently Asked Questions

What is the IUPAC name of CID 58695064?
The IUPAC name of CID 58695064 (CID 58695064) is not available.
What is the SMILES notation for CID 58695064?
The canonical SMILES for CID 58695064 is [B][C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)O.
What is the InChIKey of CID 58695064?
The InChIKey is XTSZFLUMBOKUCE-VWYCJHECSA-N. The full InChI is InChI=1S/C14H27BN2O4/c1-8(2)7-10(15)16-12(19)11(9(3)18)17-13(20)21-14(4,5)6/h8-11,18H,7H2,1-6H3,(H,16,19)(H,17,20)/t9-,10+,11+/m1/s1.
What are the key properties of CID 58695064?
CID 58695064 has a molecular weight of 298.19 g/mol, XLogP of 0.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58695064 is sourced from PubChem (CID 58695064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).