(3S,5R)-3,5-diamino-5-benzyl-6-(benzylamino)-4,6-dioxohexanoic acid;hydrochloride

C20H24ClN3O4 — CID 142646010

IUPAC(3S,5R)-3,5-diamino-5-benzyl-6-(benzylamino)-4,6-dioxohexanoic acid;hydrochloride
SMILESCl.N[C@@H](CC(=O)O)C(=O)[C@](N)(Cc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C20H23N3O4.ClH/c21-16(11-17(24)25)18(26)20(22,12-14-7-3-1-4-8-14)19(27)23-13-15-9-5-2-6-10-15;/h1-10,16H,11-13,21-22H2,(H,23,27)(H,24,25);1H/t16-,20+;/m0./s1
InChIKeyDIQKTROEHXRDPK-VASSOYJASA-N
MW405.88 g/mol
LogP1.04
Rot. Bonds9

About (3S,5R)-3,5-diamino-5-benzyl-6-(benzylamino)-4,6-dioxohexanoic acid;hydrochloride

(3S,5R)-3,5-diamino-5-benzyl-6-(benzylamino)-4,6-dioxohexanoic acid;hydrochloride (PubChem CID 142646010) has the molecular formula C20H24ClN3O4 and a molecular weight of 405.88 g/mol. Its IUPAC name is (3S,5R)-3,5-diamino-5-benzyl-6-(benzylamino)-4,6-dioxohexanoic acid;hydrochloride.

Molecular Properties

Compound Name(3S,5R)-3,5-diamino-5-benzyl-6-(benzylamino)-4,6-dioxohexanoic acid;hydrochloride
PubChem CID142646010
Molecular FormulaC20H24ClN3O4
Molecular Weight405.88 g/mol
Exact Mass405.15
IUPAC Name(3S,5R)-3,5-diamino-5-benzyl-6-(benzylamino)-4,6-dioxohexanoic acid;hydrochloride
SMILESCl.N[C@@H](CC(=O)O)C(=O)[C@](N)(Cc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C20H23N3O4.ClH/c21-16(11-17(24)25)18(26)20(22,12-14-7-3-1-4-8-14)19(27)23-13-15-9-5-2-6-10-15;/h1-10,16H,11-13,21-22H2,(H,23,27)(H,24,25);1H/t16-,20+;/m0./s1
InChIKeyDIQKTROEHXRDPK-VASSOYJASA-N
XLogP1.04
TPSA135.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2,4,6-triamino-2-benzyl-3,6-dioxohexanoate;hydrochloride
CID 174308229
2,4,6-triamino-2-benzyl-3,6-dioxohexanoic acid
CID 174352242
(2R,4S)-4-amino-2-benzyl-2-(methylamino)-3-oxohexanedioic acid;hydrochloride
CID 67791111
dimethyl 2-amino-2-benzylpropanedioate
CID 134836854
4-amino-5-(benzylamino)-5-oxopentanoic acid
CID 64895002
2-amino-N-benzylpentanamide
CID 11020044
N-benzyl-4-[4-(benzylcarbamoyl)benzoyl]benzamide
CID 20598592
N-benzyl-2-bromo-2,2-difluoroacetamide
CID 86212006
N,2-dibenzyl-N',2-bis(phenylmethoxy)propanediamide
CID 10696531
(3R)-3-amino-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18341314
methyl 2-amino-2-benzyl-3-phenylpropanoate
CID 10825855
methyl 3-(benzylamino)-2,2-dimethyl-3-oxopropanoate
CID 15185516

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,5-diamino-5-benzyl-6-(benzylamino)-4,6-dioxohexanoic acid;hydrochloride?
The IUPAC name of (3S,5R)-3,5-diamino-5-benzyl-6-(benzylamino)-4,6-dioxohexanoic acid;hydrochloride (CID 142646010) is (3S,5R)-3,5-diamino-5-benzyl-6-(benzylamino)-4,6-dioxohexanoic acid;hydrochloride.
What is the SMILES notation for (3S,5R)-3,5-diamino-5-benzyl-6-(benzylamino)-4,6-dioxohexanoic acid;hydrochloride?
The canonical SMILES for (3S,5R)-3,5-diamino-5-benzyl-6-(benzylamino)-4,6-dioxohexanoic acid;hydrochloride is Cl.N[C@@H](CC(=O)O)C(=O)[C@](N)(Cc1ccccc1)C(=O)NCc1ccccc1.
What is the InChIKey of (3S,5R)-3,5-diamino-5-benzyl-6-(benzylamino)-4,6-dioxohexanoic acid;hydrochloride?
The InChIKey is DIQKTROEHXRDPK-VASSOYJASA-N. The full InChI is InChI=1S/C20H23N3O4.ClH/c21-16(11-17(24)25)18(26)20(22,12-14-7-3-1-4-8-14)19(27)23-13-15-9-5-2-6-10-15;/h1-10,16H,11-13,21-22H2,(H,23,27)(H,24,25);1H/t16-,20+;/m0./s1.
What are the key properties of (3S,5R)-3,5-diamino-5-benzyl-6-(benzylamino)-4,6-dioxohexanoic acid;hydrochloride?
(3S,5R)-3,5-diamino-5-benzyl-6-(benzylamino)-4,6-dioxohexanoic acid;hydrochloride has a molecular weight of 405.88 g/mol, XLogP of 1.04, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3,5-diamino-5-benzyl-6-(benzylamino)-4,6-dioxohexanoic acid;hydrochloride is sourced from PubChem (CID 142646010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).