[(2S)-5-amino-2-[[(2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]amino]-6-oxohexyl]carbamic acid

C25H37N3O5 — CID 87259608

IUPAC[(2S)-5-amino-2-[[(2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]amino]-6-oxohexyl]carbamic acid
SMILESCCOC(OCC)[C@@H](C)C(N[C@@H](CCC(N)C=O)CNC(=O)O)c1cccc2ccccc12
InChIInChI=1S/C25H37N3O5/c1-4-32-24(33-5-2)17(3)23(22-12-8-10-18-9-6-7-11-21(18)22)28-20(15-27-25(30)31)14-13-19(26)16-29/h6-12,16-17,19-20,23-24,27-28H,4-5,13-15,26H2,1-3H3,(H,30,31)/t17-,19?,20-,23?/m0/s1
InChIKeyUEFPHRABMRAJFR-ZWOUTAOBSA-N
MW459.59 g/mol
LogP3.45
Rot. Bonds15

About [(2S)-5-amino-2-[[(2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]amino]-6-oxohexyl]carbamic acid

[(2S)-5-amino-2-[[(2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]amino]-6-oxohexyl]carbamic acid (PubChem CID 87259608) has the molecular formula C25H37N3O5 and a molecular weight of 459.59 g/mol. Its IUPAC name is [(2S)-5-amino-2-[[(2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]amino]-6-oxohexyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-5-amino-2-[[(2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]amino]-6-oxohexyl]carbamic acid
PubChem CID87259608
Molecular FormulaC25H37N3O5
Molecular Weight459.59 g/mol
Exact Mass459.27
IUPAC Name[(2S)-5-amino-2-[[(2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]amino]-6-oxohexyl]carbamic acid
SMILESCCOC(OCC)[C@@H](C)C(N[C@@H](CCC(N)C=O)CNC(=O)O)c1cccc2ccccc12
InChIInChI=1S/C25H37N3O5/c1-4-32-24(33-5-2)17(3)23(22-12-8-10-18-9-6-7-11-21(18)22)28-20(15-27-25(30)31)14-13-19(26)16-29/h6-12,16-17,19-20,23-24,27-28H,4-5,13-15,26H2,1-3H3,(H,30,31)/t17-,19?,20-,23?/m0/s1
InChIKeyUEFPHRABMRAJFR-ZWOUTAOBSA-N
XLogP3.45
TPSA122.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[5-amino-2-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-6-oxohexyl]carbamic acid
CID 87259609
[(2S)-1-[[(2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamic acid
CID 68827681
(2-amino-2-naphthalen-1-ylethyl)carbamic acid
CID 150721997
N-[(1S,2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]propanamide
CID 67075053
diethyl 2-[benzamido(naphthalen-1-yl)methyl]propanedioate
CID 102169461
ethyl (3S)-3-naphthalen-1-yl-3-phenylpropanoate
CID 71517486
ethyl N-(3-hydroxy-3-naphthalen-1-yl-2-phenylpropyl)carbamate
CID 131740477
ethyl (4S)-4-naphthalen-1-yl-3-oxohexanoate
CID 129382267
ethyl 5-hydroxy-4-naphthalen-1-ylhexanoate
CID 174829353
[(1R)-2-methoxy-1-naphthalen-1-yl-2-oxoethyl]azanium
CID 7315729
diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate
CID 11611380
methyl (2S)-2-amino-2-naphthalen-1-ylacetate;hydrochloride
CID 171212058

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-amino-2-[[(2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]amino]-6-oxohexyl]carbamic acid?
The IUPAC name of [(2S)-5-amino-2-[[(2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]amino]-6-oxohexyl]carbamic acid (CID 87259608) is [(2S)-5-amino-2-[[(2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]amino]-6-oxohexyl]carbamic acid.
What is the SMILES notation for [(2S)-5-amino-2-[[(2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]amino]-6-oxohexyl]carbamic acid?
The canonical SMILES for [(2S)-5-amino-2-[[(2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]amino]-6-oxohexyl]carbamic acid is CCOC(OCC)[C@@H](C)C(N[C@@H](CCC(N)C=O)CNC(=O)O)c1cccc2ccccc12.
What is the InChIKey of [(2S)-5-amino-2-[[(2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]amino]-6-oxohexyl]carbamic acid?
The InChIKey is UEFPHRABMRAJFR-ZWOUTAOBSA-N. The full InChI is InChI=1S/C25H37N3O5/c1-4-32-24(33-5-2)17(3)23(22-12-8-10-18-9-6-7-11-21(18)22)28-20(15-27-25(30)31)14-13-19(26)16-29/h6-12,16-17,19-20,23-24,27-28H,4-5,13-15,26H2,1-3H3,(H,30,31)/t17-,19?,20-,23?/m0/s1.
What are the key properties of [(2S)-5-amino-2-[[(2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]amino]-6-oxohexyl]carbamic acid?
[(2S)-5-amino-2-[[(2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]amino]-6-oxohexyl]carbamic acid has a molecular weight of 459.59 g/mol, XLogP of 3.45, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-amino-2-[[(2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]amino]-6-oxohexyl]carbamic acid is sourced from PubChem (CID 87259608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).