benzoic acid;(2S)-2,6-diaminohexanoic acid;4-phenylbenzaldehyde;2-phenylethanamine

C34H41N3O5 — CID 160794826

IUPACbenzoic acid;(2S)-2,6-diaminohexanoic acid;4-phenylbenzaldehyde;2-phenylethanamine
SMILESNCCCC[C@H](N)C(=O)O.NCCc1ccccc1.O=C(O)c1ccccc1.O=Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H10O.C8H11N.C7H6O2.C6H14N2O2/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;9-7-6-8-4-2-1-3-5-8;8-7(9)6-4-2-1-3-5-6;7-4-2-1-3-5(8)6(9)10/h1-10H;1-5H,6-7,9H2;1-5H,(H,8,9);5H,1-4,7-8H2,(H,9,10)/t;;;5-/m...0/s1
InChIKeySCHNYGZUANXPRC-QMPSKIGDSA-N
MW571.72 g/mol
LogP5.27
Rot. Bonds10

About benzoic acid;(2S)-2,6-diaminohexanoic acid;4-phenylbenzaldehyde;2-phenylethanamine

benzoic acid;(2S)-2,6-diaminohexanoic acid;4-phenylbenzaldehyde;2-phenylethanamine (PubChem CID 160794826) has the molecular formula C34H41N3O5 and a molecular weight of 571.72 g/mol. Its IUPAC name is benzoic acid;(2S)-2,6-diaminohexanoic acid;4-phenylbenzaldehyde;2-phenylethanamine.

Molecular Properties

Compound Namebenzoic acid;(2S)-2,6-diaminohexanoic acid;4-phenylbenzaldehyde;2-phenylethanamine
PubChem CID160794826
Molecular FormulaC34H41N3O5
Molecular Weight571.72 g/mol
Exact Mass571.30
IUPAC Namebenzoic acid;(2S)-2,6-diaminohexanoic acid;4-phenylbenzaldehyde;2-phenylethanamine
SMILESNCCCC[C@H](N)C(=O)O.NCCc1ccccc1.O=C(O)c1ccccc1.O=Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H10O.C8H11N.C7H6O2.C6H14N2O2/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;9-7-6-8-4-2-1-3-5-8;8-7(9)6-4-2-1-3-5-6;7-4-2-1-3-5(8)6(9)10/h1-10H;1-5H,6-7,9H2;1-5H,(H,8,9);5H,1-4,7-8H2,(H,9,10)/t;;;5-/m...0/s1
InChIKeySCHNYGZUANXPRC-QMPSKIGDSA-N
XLogP5.27
TPSA169.73 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.72
LogP ≤ 55.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3-carboxypropanoyloxy)-4-oxobutanoic acid;(2S)-2,5-diaminopentanoic acid;4-phenylbenzaldehyde;2-phenylethanamine
CID 173277158
azane;(2S)-2,5-diaminopentanoic acid;2-phenylacetic acid;4-phenylbenzaldehyde
CID 159604451
4-phenylbenzaldehyde;2-phenylethanamine
CID 23291840
azane;(2S)-2,5-diaminopentanoic acid;oxolane-2,5-dione;4-phenylbenzaldehyde
CID 161166605
2,5-diaminopentanoic acid;4-nitrobenzaldehyde;2-phenylacetic acid;2-phenylethanamine
CID 173277036
cyclohexanamine;(2S)-2,5-diaminopentanoic acid;hydron;4-phenylbenzaldehyde
CID 173276644
2-(4-bromophenyl)acetic acid;2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine
CID 173277185
2,6-diaminohexanoic acid;2-isothiocyanatoethylbenzene
CID 175338677
4-butoxybenzaldehyde;2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine
CID 173287739
2,6-diaminohexanoic acid;3-phenylpropanamide
CID 174839218
2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine;4-propoxybenzaldehyde
CID 173277195
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2,6-diaminohexanoic acid
CID 157149323

Frequently Asked Questions

What is the IUPAC name of benzoic acid;(2S)-2,6-diaminohexanoic acid;4-phenylbenzaldehyde;2-phenylethanamine?
The IUPAC name of benzoic acid;(2S)-2,6-diaminohexanoic acid;4-phenylbenzaldehyde;2-phenylethanamine (CID 160794826) is benzoic acid;(2S)-2,6-diaminohexanoic acid;4-phenylbenzaldehyde;2-phenylethanamine.
What is the SMILES notation for benzoic acid;(2S)-2,6-diaminohexanoic acid;4-phenylbenzaldehyde;2-phenylethanamine?
The canonical SMILES for benzoic acid;(2S)-2,6-diaminohexanoic acid;4-phenylbenzaldehyde;2-phenylethanamine is NCCCC[C@H](N)C(=O)O.NCCc1ccccc1.O=C(O)c1ccccc1.O=Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of benzoic acid;(2S)-2,6-diaminohexanoic acid;4-phenylbenzaldehyde;2-phenylethanamine?
The InChIKey is SCHNYGZUANXPRC-QMPSKIGDSA-N. The full InChI is InChI=1S/C13H10O.C8H11N.C7H6O2.C6H14N2O2/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;9-7-6-8-4-2-1-3-5-8;8-7(9)6-4-2-1-3-5-6;7-4-2-1-3-5(8)6(9)10/h1-10H;1-5H,6-7,9H2;1-5H,(H,8,9);5H,1-4,7-8H2,(H,9,10)/t;;;5-/m...0/s1.
What are the key properties of benzoic acid;(2S)-2,6-diaminohexanoic acid;4-phenylbenzaldehyde;2-phenylethanamine?
benzoic acid;(2S)-2,6-diaminohexanoic acid;4-phenylbenzaldehyde;2-phenylethanamine has a molecular weight of 571.72 g/mol, XLogP of 5.27, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;(2S)-2,6-diaminohexanoic acid;4-phenylbenzaldehyde;2-phenylethanamine is sourced from PubChem (CID 160794826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).