(2S)-2-[[(2R)-2-(acetyloxymethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoic acid

C22H27NO5 — CID 10091476

IUPAC(2S)-2-[[(2R)-2-(acetyloxymethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)[C@@H](COC(C)=O)Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C22H27NO5/c1-3-4-12-20(22(26)27)23-21(25)18(14-28-15(2)24)13-17-10-7-9-16-8-5-6-11-19(16)17/h5-11,18,20H,3-4,12-14H2,1-2H3,(H,23,25)(H,26,27)/t18-,20+/m1/s1
InChIKeyZWOGRQGDLCYBGI-QUCCMNQESA-N
MW385.46 g/mol
LogP3.32
Rot. Bonds10

About (2S)-2-[[(2R)-2-(acetyloxymethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoic acid

(2S)-2-[[(2R)-2-(acetyloxymethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoic acid (PubChem CID 10091476) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-(acetyloxymethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-(acetyloxymethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoic acid
PubChem CID10091476
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name(2S)-2-[[(2R)-2-(acetyloxymethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)[C@@H](COC(C)=O)Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C22H27NO5/c1-3-4-12-20(22(26)27)23-21(25)18(14-28-15(2)24)13-17-10-7-9-16-8-5-6-11-19(16)17/h5-11,18,20H,3-4,12-14H2,1-2H3,(H,23,25)(H,26,27)/t18-,20+/m1/s1
InChIKeyZWOGRQGDLCYBGI-QUCCMNQESA-N
XLogP3.32
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-[[(2S)-2-(ethylsulfinylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoate
CID 70041348
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetyloxy-3-methoxypropyl]sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate
CID 70044024
tert-butyl (2S)-2-[[(2S)-2-[(3-hydroxy-2-methoxypropyl)sulfanylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate
CID 70043064
(2S)-2-[(2-methoxy-2-phenylacetyl)amino]hexanoic acid
CID 107144006
(2S)-2-[(3-amino-2-phenylpropanoyl)amino]hexanoic acid
CID 107147010
2-(hexadecanoylamino)-3-naphthalen-1-ylpropanoic acid
CID 23093240
tert-butyl (2S)-2-[[(2S)-2-[(2,3-diacetyloxycyclopentyl)sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate
CID 70041614
tert-butyl (2S)-2-[[(2S)-2-(2-ethoxycarbonyloxyethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoate
CID 70041703
benzyl N-[(2S)-1-[[(2S)-1-[[(4S)-6-methyl-2,3-dioxoheptan-4-yl]amino]-1-oxohexan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 10461222
2-[[4-(naphthalen-1-ylamino)-4-oxobutanoyl]amino]hexanoic acid
CID 175969260
6-amino-2-[(2-naphthalen-1-ylacetyl)amino]hexanoic acid
CID 154945512
(2S)-2-(2-acetyloxyethylsulfonylmethyl)-3-naphthalen-1-ylpropanoic acid
CID 70041242

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-(acetyloxymethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-(acetyloxymethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoic acid (CID 10091476) is (2S)-2-[[(2R)-2-(acetyloxymethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-(acetyloxymethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-(acetyloxymethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoic acid is CCCC[C@H](NC(=O)[C@@H](COC(C)=O)Cc1cccc2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-(acetyloxymethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoic acid?
The InChIKey is ZWOGRQGDLCYBGI-QUCCMNQESA-N. The full InChI is InChI=1S/C22H27NO5/c1-3-4-12-20(22(26)27)23-21(25)18(14-28-15(2)24)13-17-10-7-9-16-8-5-6-11-19(16)17/h5-11,18,20H,3-4,12-14H2,1-2H3,(H,23,25)(H,26,27)/t18-,20+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-(acetyloxymethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoic acid?
(2S)-2-[[(2R)-2-(acetyloxymethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoic acid has a molecular weight of 385.46 g/mol, XLogP of 3.32, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-(acetyloxymethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 10091476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).