CID 70347109

C14H20BN2O5 — CID 70347109

IUPAC—
SMILESNCO[B]CCC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C14H20BN2O5/c16-10-22-15-8-4-7-12(13(18)19)17-14(20)21-9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10,16H2,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKeyIJVWRAMNLZCCSD-LBPRGKRZSA-N
MW307.14 g/mol
LogP1.12
Rot. Bonds10

About CID 70347109

CID 70347109 (PubChem CID 70347109) has the molecular formula C14H20BN2O5 and a molecular weight of 307.14 g/mol.

Molecular Properties

Compound NameCID 70347109
PubChem CID70347109
Molecular FormulaC14H20BN2O5
Molecular Weight307.14 g/mol
Exact Mass307.15
IUPAC Name—
SMILESNCO[B]CCC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C14H20BN2O5/c16-10-22-15-8-4-7-12(13(18)19)17-14(20)21-9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10,16H2,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKeyIJVWRAMNLZCCSD-LBPRGKRZSA-N
XLogP1.12
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.14
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze CID 70347109 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-fluoro-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18466026
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 10819296
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655
(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
(2S)-5-(benzylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18346614
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509
5-ethylsulfonyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 103690229
(2S)-4-acetamido-2-(phenylmethoxycarbonylamino)butanoic acid
CID 135375186
6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102124237
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212

Frequently Asked Questions

What is the IUPAC name of CID 70347109?
The IUPAC name of CID 70347109 (CID 70347109) is not available.
What is the SMILES notation for CID 70347109?
The canonical SMILES for CID 70347109 is NCO[B]CCC[C@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of CID 70347109?
The InChIKey is IJVWRAMNLZCCSD-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20BN2O5/c16-10-22-15-8-4-7-12(13(18)19)17-14(20)21-9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10,16H2,(H,17,20)(H,18,19)/t12-/m0/s1.
What are the key properties of CID 70347109?
CID 70347109 has a molecular weight of 307.14 g/mol, XLogP of 1.12, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70347109 is sourced from PubChem (CID 70347109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).