tert-butyl (4R)-4-amino-5-[[(2S)-1-(butylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-oxopentanoate

C26H37N3O4 — CID 139381177

IUPACtert-butyl (4R)-4-amino-5-[[(2S)-1-(butylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-oxopentanoate
SMILESCCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](N)CCC(=O)OC(C)(C)C
InChIInChI=1S/C26H37N3O4/c1-5-6-15-28-25(32)22(17-18-11-12-19-9-7-8-10-20(19)16-18)29-24(31)21(27)13-14-23(30)33-26(2,3)4/h7-12,16,21-22H,5-6,13-15,17,27H2,1-4H3,(H,28,32)(H,29,31)/t21-,22+/m1/s1
InChIKeyLQWKXOWXFSWUHH-YADHBBJMSA-N
MW455.60 g/mol
LogP3.23
Rot. Bonds11

About tert-butyl (4R)-4-amino-5-[[(2S)-1-(butylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-oxopentanoate

tert-butyl (4R)-4-amino-5-[[(2S)-1-(butylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-oxopentanoate (PubChem CID 139381177) has the molecular formula C26H37N3O4 and a molecular weight of 455.60 g/mol. Its IUPAC name is tert-butyl (4R)-4-amino-5-[[(2S)-1-(butylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4R)-4-amino-5-[[(2S)-1-(butylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-oxopentanoate
PubChem CID139381177
Molecular FormulaC26H37N3O4
Molecular Weight455.60 g/mol
Exact Mass455.28
IUPAC Nametert-butyl (4R)-4-amino-5-[[(2S)-1-(butylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-oxopentanoate
SMILESCCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](N)CCC(=O)OC(C)(C)C
InChIInChI=1S/C26H37N3O4/c1-5-6-15-28-25(32)22(17-18-11-12-19-9-7-8-10-20(19)16-18)29-24(31)21(27)13-14-23(30)33-26(2,3)4/h7-12,16,21-22H,5-6,13-15,17,27H2,1-4H3,(H,28,32)(H,29,31)/t21-,22+/m1/s1
InChIKeyLQWKXOWXFSWUHH-YADHBBJMSA-N
XLogP3.23
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 155588243
tert-butyl (4S)-5-(3-methylbutylamino)-4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoate
CID 172713539
ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 155588223
(2S)-2-amino-N-[(2R)-1-[[(2R)-1-[[(2S)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]butanamide
CID 10169334
tert-butyl 4-amino-5-[[1-[6-(dodecanoylamino)hexylamino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate
CID 166081975
2-[[6-[[2-[[2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid
CID 155235911
ditert-butyl (2S)-2-[[(2S)-6-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-cyclohexyloxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 146244735
ditert-butyl (2S)-2-[[(2S)-6-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-cyclodecyloxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 166738214
ditert-butyl (2S)-2-[[(2S)-6-[[(2R)-2-amino-3-isoquinolin-6-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 155588033
ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 155588137
N-[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]heptanamide
CID 140518662
ditert-butyl (2S)-2-[[(2S)-6-[[(2R)-2-amino-3-(4-methoxynaphthalen-2-yl)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 155588226

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-amino-5-[[(2S)-1-(butylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-oxopentanoate?
The IUPAC name of tert-butyl (4R)-4-amino-5-[[(2S)-1-(butylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-oxopentanoate (CID 139381177) is tert-butyl (4R)-4-amino-5-[[(2S)-1-(butylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (4R)-4-amino-5-[[(2S)-1-(butylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-oxopentanoate?
The canonical SMILES for tert-butyl (4R)-4-amino-5-[[(2S)-1-(butylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-oxopentanoate is CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](N)CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R)-4-amino-5-[[(2S)-1-(butylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-oxopentanoate?
The InChIKey is LQWKXOWXFSWUHH-YADHBBJMSA-N. The full InChI is InChI=1S/C26H37N3O4/c1-5-6-15-28-25(32)22(17-18-11-12-19-9-7-8-10-20(19)16-18)29-24(31)21(27)13-14-23(30)33-26(2,3)4/h7-12,16,21-22H,5-6,13-15,17,27H2,1-4H3,(H,28,32)(H,29,31)/t21-,22+/m1/s1.
What are the key properties of tert-butyl (4R)-4-amino-5-[[(2S)-1-(butylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-oxopentanoate?
tert-butyl (4R)-4-amino-5-[[(2S)-1-(butylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-oxopentanoate has a molecular weight of 455.60 g/mol, XLogP of 3.23, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-amino-5-[[(2S)-1-(butylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 139381177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).