CID 161212034

C23H33B2N3O9 — CID 161212034

IUPAC—
SMILES[B]C(=O)NC(CCC)C(O)C(=O)NCC(=O)OCc1ccccc1.[B]C(=O)NC(CCC)C(O)C(=O)O
InChIInChI=1S/C16H21BN2O5.C7H12BNO4/c1-2-6-12(19-16(17)23)14(21)15(22)18-9-13(20)24-10-11-7-4-3-5-8-11;1-2-3-4(9-7(8)13)5(10)6(11)12/h3-5,7-8,12,14,21H,2,6,9-10H2,1H3,(H,18,22)(H,19,23);4-5,10H,2-3H2,1H3,(H,9,13)(H,11,12)
InChIKeyVKNPALGDCSRQDF-UHFFFAOYSA-N
MW517.15 g/mol
LogP-0.27
Rot. Bonds14

About CID 161212034

CID 161212034 (PubChem CID 161212034) has the molecular formula C23H33B2N3O9 and a molecular weight of 517.15 g/mol.

Molecular Properties

Compound NameCID 161212034
PubChem CID161212034
Molecular FormulaC23H33B2N3O9
Molecular Weight517.15 g/mol
Exact Mass517.24
IUPAC Name—
SMILES[B]C(=O)NC(CCC)C(O)C(=O)NCC(=O)OCc1ccccc1.[B]C(=O)NC(CCC)C(O)C(=O)O
InChIInChI=1S/C16H21BN2O5.C7H12BNO4/c1-2-6-12(19-16(17)23)14(21)15(22)18-9-13(20)24-10-11-7-4-3-5-8-11;1-2-3-4(9-7(8)13)5(10)6(11)12/h3-5,7-8,12,14,21H,2,6,9-10H2,1H3,(H,18,22)(H,19,23);4-5,10H,2-3H2,1H3,(H,9,13)(H,11,12)
InChIKeyVKNPALGDCSRQDF-UHFFFAOYSA-N
XLogP-0.27
TPSA191.36 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.15
LogP ≤ 5-0.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 157375584
CID 157375584
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CID 158132088
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2-hydroxy-3-(2-oxo-2-phenylmethoxyethyl)hexanoic acid
CID 58331723
benzyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate
CID 59716955
benzyl 2-[[(2S,3R)-2-(carbamoylamino)-3-methylpentanoyl]amino]acetate
CID 51648070
benzyl 2-[[(2S,3S)-2-(carbamoylamino)-3-methylpentanoyl]amino]acetate
CID 7613315
ethyl (4S)-5-[(2-ethoxy-2-oxoethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 102461717
benzyl 2-[[(2R)-2-(2,2-dimethylpropanoylamino)propanoyl]amino]acetate
CID 30396801
(3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;benzyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate;methanol
CID 157062970
benzyl (4S)-4-amino-5-oxo-5-(propylamino)pentanoate
CID 143979155
benzyl 2-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]acetate
CID 7613309

Frequently Asked Questions

What is the IUPAC name of CID 161212034?
The IUPAC name of CID 161212034 (CID 161212034) is not available.
What is the SMILES notation for CID 161212034?
The canonical SMILES for CID 161212034 is [B]C(=O)NC(CCC)C(O)C(=O)NCC(=O)OCc1ccccc1.[B]C(=O)NC(CCC)C(O)C(=O)O.
What is the InChIKey of CID 161212034?
The InChIKey is VKNPALGDCSRQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BN2O5.C7H12BNO4/c1-2-6-12(19-16(17)23)14(21)15(22)18-9-13(20)24-10-11-7-4-3-5-8-11;1-2-3-4(9-7(8)13)5(10)6(11)12/h3-5,7-8,12,14,21H,2,6,9-10H2,1H3,(H,18,22)(H,19,23);4-5,10H,2-3H2,1H3,(H,9,13)(H,11,12).
What are the key properties of CID 161212034?
CID 161212034 has a molecular weight of 517.15 g/mol, XLogP of -0.27, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161212034 is sourced from PubChem (CID 161212034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).