benzyl (5S)-2,6-diamino-5-(benzylamino)-6-oxohexanoate

C20H25N3O3 — CID 54161606

IUPACbenzyl (5S)-2,6-diamino-5-(benzylamino)-6-oxohexanoate
SMILESNC(=O)[C@H](CCC(N)C(=O)OCc1ccccc1)NCc1ccccc1
InChIInChI=1S/C20H25N3O3/c21-17(20(25)26-14-16-9-5-2-6-10-16)11-12-18(19(22)24)23-13-15-7-3-1-4-8-15/h1-10,17-18,23H,11-14,21H2,(H2,22,24)/t17?,18-/m0/s1
InChIKeyOOUHZILHCALVSO-ZVAWYAOSSA-N
MW355.44 g/mol
LogP1.48
Rot. Bonds10

About benzyl (5S)-2,6-diamino-5-(benzylamino)-6-oxohexanoate

benzyl (5S)-2,6-diamino-5-(benzylamino)-6-oxohexanoate (PubChem CID 54161606) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is benzyl (5S)-2,6-diamino-5-(benzylamino)-6-oxohexanoate.

Molecular Properties

Compound Namebenzyl (5S)-2,6-diamino-5-(benzylamino)-6-oxohexanoate
PubChem CID54161606
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Namebenzyl (5S)-2,6-diamino-5-(benzylamino)-6-oxohexanoate
SMILESNC(=O)[C@H](CCC(N)C(=O)OCc1ccccc1)NCc1ccccc1
InChIInChI=1S/C20H25N3O3/c21-17(20(25)26-14-16-9-5-2-6-10-16)11-12-18(19(22)24)23-13-15-7-3-1-4-8-15/h1-10,17-18,23H,11-14,21H2,(H2,22,24)/t17?,18-/m0/s1
InChIKeyOOUHZILHCALVSO-ZVAWYAOSSA-N
XLogP1.48
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoic acid
CID 57323834
benzyl (2S)-2-(benzylamino)butanoate
CID 59758756
2-(benzylamino)-5,5,5-trifluoropentanamide
CID 67121979
(4R)-4-amino-5-oxo-5-phenylmethoxypentanoate
CID 53249735
2-amino-5-hydrazinyl-6-oxo-6-phenylmethoxyhexanoic acid
CID 56991981
benzyl 2-amino-4-bromobutanoate
CID 18467389
benzyl 2-amino-4-iodobutanoate
CID 141050594
benzyl (2S)-2-amino-4-bromobutanoate
CID 67264849
(4S)-4-amino-5-oxo-5-phenylmethoxypentanoic acid
CID 7009632
(2S)-2-(benzylamino)butanamide
CID 131998527
2-(benzylamino)-4,4-dimethylpentanamide
CID 62949870
1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate
CID 56777388

Frequently Asked Questions

What is the IUPAC name of benzyl (5S)-2,6-diamino-5-(benzylamino)-6-oxohexanoate?
The IUPAC name of benzyl (5S)-2,6-diamino-5-(benzylamino)-6-oxohexanoate (CID 54161606) is benzyl (5S)-2,6-diamino-5-(benzylamino)-6-oxohexanoate.
What is the SMILES notation for benzyl (5S)-2,6-diamino-5-(benzylamino)-6-oxohexanoate?
The canonical SMILES for benzyl (5S)-2,6-diamino-5-(benzylamino)-6-oxohexanoate is NC(=O)[C@H](CCC(N)C(=O)OCc1ccccc1)NCc1ccccc1.
What is the InChIKey of benzyl (5S)-2,6-diamino-5-(benzylamino)-6-oxohexanoate?
The InChIKey is OOUHZILHCALVSO-ZVAWYAOSSA-N. The full InChI is InChI=1S/C20H25N3O3/c21-17(20(25)26-14-16-9-5-2-6-10-16)11-12-18(19(22)24)23-13-15-7-3-1-4-8-15/h1-10,17-18,23H,11-14,21H2,(H2,22,24)/t17?,18-/m0/s1.
What are the key properties of benzyl (5S)-2,6-diamino-5-(benzylamino)-6-oxohexanoate?
benzyl (5S)-2,6-diamino-5-(benzylamino)-6-oxohexanoate has a molecular weight of 355.44 g/mol, XLogP of 1.48, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5S)-2,6-diamino-5-(benzylamino)-6-oxohexanoate is sourced from PubChem (CID 54161606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).