tert-butyl (5S)-2-amino-5-(methylamino)-6-(naphthalen-2-ylamino)-6-oxohexanoate

C21H29N3O3 — CID 149437578

IUPACtert-butyl (5S)-2-amino-5-(methylamino)-6-(naphthalen-2-ylamino)-6-oxohexanoate
SMILESCN[C@@H](CCC(N)C(=O)OC(C)(C)C)C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C21H29N3O3/c1-21(2,3)27-20(26)17(22)11-12-18(23-4)19(25)24-16-10-9-14-7-5-6-8-15(14)13-16/h5-10,13,17-18,23H,11-12,22H2,1-4H3,(H,24,25)/t17?,18-/m0/s1
InChIKeyJWZVKXGRFFSVJU-ZVAWYAOSSA-N
MW371.48 g/mol
LogP2.82
Rot. Bonds7

About tert-butyl (5S)-2-amino-5-(methylamino)-6-(naphthalen-2-ylamino)-6-oxohexanoate

tert-butyl (5S)-2-amino-5-(methylamino)-6-(naphthalen-2-ylamino)-6-oxohexanoate (PubChem CID 149437578) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is tert-butyl (5S)-2-amino-5-(methylamino)-6-(naphthalen-2-ylamino)-6-oxohexanoate.

Molecular Properties

Compound Nametert-butyl (5S)-2-amino-5-(methylamino)-6-(naphthalen-2-ylamino)-6-oxohexanoate
PubChem CID149437578
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Nametert-butyl (5S)-2-amino-5-(methylamino)-6-(naphthalen-2-ylamino)-6-oxohexanoate
SMILESCN[C@@H](CCC(N)C(=O)OC(C)(C)C)C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C21H29N3O3/c1-21(2,3)27-20(26)17(22)11-12-18(23-4)19(25)24-16-10-9-14-7-5-6-8-15(14)13-16/h5-10,13,17-18,23H,11-12,22H2,1-4H3,(H,24,25)/t17?,18-/m0/s1
InChIKeyJWZVKXGRFFSVJU-ZVAWYAOSSA-N
XLogP2.82
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 6-O-quinolin-3-yl (5S)-2-amino-5-(methylamino)hexanedioate
CID 149437582
tert-butyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(naphthalen-2-ylamino)-1-oxohexan-2-yl]carbamate
CID 135564367
2-amino-5-methoxy-N-naphthalen-2-ylpentanamide
CID 81083067
(2S)-2-amino-N-naphthalen-2-ylpentanediamide
CID 7020027
2-amino-4-methyl-N-naphthalen-2-ylpentanamide chloride
CID 5351894
2-amino-4-methylsulfanyl-N-naphthalen-2-ylbutanamide;hydrochloride
CID 18408186
(2R)-2-amino-3-methyl-N-naphthalen-2-ylbutanamide
CID 671224
4-hydroxy-N-naphthalen-2-yl-2-(propylamino)butanamide
CID 174896896
2-amino-N-naphthalen-2-yl-3-phenylpropanamide
CID 577793
carbonic acid;(2S)-2,5-diamino-N-naphthalen-2-ylpentanamide
CID 90473324
(2S)-2,4-dimethyl-N-naphthalen-2-ylpentanamide
CID 58642005
(2S)-N-naphthalen-2-yl-2-naphthalen-2-yloxybutanamide
CID 99942620

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-2-amino-5-(methylamino)-6-(naphthalen-2-ylamino)-6-oxohexanoate?
The IUPAC name of tert-butyl (5S)-2-amino-5-(methylamino)-6-(naphthalen-2-ylamino)-6-oxohexanoate (CID 149437578) is tert-butyl (5S)-2-amino-5-(methylamino)-6-(naphthalen-2-ylamino)-6-oxohexanoate.
What is the SMILES notation for tert-butyl (5S)-2-amino-5-(methylamino)-6-(naphthalen-2-ylamino)-6-oxohexanoate?
The canonical SMILES for tert-butyl (5S)-2-amino-5-(methylamino)-6-(naphthalen-2-ylamino)-6-oxohexanoate is CN[C@@H](CCC(N)C(=O)OC(C)(C)C)C(=O)Nc1ccc2ccccc2c1.
What is the InChIKey of tert-butyl (5S)-2-amino-5-(methylamino)-6-(naphthalen-2-ylamino)-6-oxohexanoate?
The InChIKey is JWZVKXGRFFSVJU-ZVAWYAOSSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-21(2,3)27-20(26)17(22)11-12-18(23-4)19(25)24-16-10-9-14-7-5-6-8-15(14)13-16/h5-10,13,17-18,23H,11-12,22H2,1-4H3,(H,24,25)/t17?,18-/m0/s1.
What are the key properties of tert-butyl (5S)-2-amino-5-(methylamino)-6-(naphthalen-2-ylamino)-6-oxohexanoate?
tert-butyl (5S)-2-amino-5-(methylamino)-6-(naphthalen-2-ylamino)-6-oxohexanoate has a molecular weight of 371.48 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-2-amino-5-(methylamino)-6-(naphthalen-2-ylamino)-6-oxohexanoate is sourced from PubChem (CID 149437578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).